From 68ec0935f4071a76ae9171f11a38c1c0b1298237 Mon Sep 17 00:00:00 2001 From: FelixRccs Date: Wed, 4 Feb 2026 09:25:41 +0000 Subject: [PATCH 1/8] first commit --- .../metal_surfaces/analyse_metal_surfaces.py | 241 ++++++++++++++++++ .../surfaces/metal_surfaces/metrics.yml | 13 + .../metal_surfaces/app_metal_surfaces.py | 82 ++++++ .../metal_surfaces/calc_metal_surfaces.py | 76 ++++++ .../surface_configurations/add_to_list.sh | 12 + .../surface_configurations/list | 14 + 6 files changed, 438 insertions(+) create mode 100644 ml_peg/analysis/surfaces/metal_surfaces/analyse_metal_surfaces.py create mode 100644 ml_peg/analysis/surfaces/metal_surfaces/metrics.yml create mode 100644 ml_peg/app/surfaces/metal_surfaces/app_metal_surfaces.py create mode 100644 ml_peg/calcs/surfaces/metal_surfaces/calc_metal_surfaces.py create mode 100644 ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/add_to_list.sh create mode 100644 ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/list diff --git a/ml_peg/analysis/surfaces/metal_surfaces/analyse_metal_surfaces.py b/ml_peg/analysis/surfaces/metal_surfaces/analyse_metal_surfaces.py new file mode 100644 index 000000000..1767ee0be --- /dev/null +++ b/ml_peg/analysis/surfaces/metal_surfaces/analyse_metal_surfaces.py @@ -0,0 +1,241 @@ + +from __future__ import annotations + +from pathlib import Path + +from ase import units +from ase.io import read, write +import numpy as np +import pytest + +from ml_peg.analysis.utils.decorators import build_table, plot_parity +from ml_peg.analysis.utils.utils import build_d3_name_map, load_metrics_config, mae +from ml_peg.app import APP_ROOT +from ml_peg.calcs import CALCS_ROOT +from ml_peg.models.get_models import get_model_names +from ml_peg.models.models import current_models + +MODELS = get_model_names(current_models) +print(MODELS) +#D3_MODEL_NAMES = build_d3_name_map(MODELS) +CALC_PATH = CALCS_ROOT / "surfaces" / "metal_surfaces" / "outputs" +OUT_PATH = APP_ROOT / "data" / "surfaces" / "metal_surfaces" + +METRICS_CONFIG_PATH = Path(__file__).with_name("metrics.yml") +DEFAULT_THRESHOLDS, DEFAULT_TOOLTIPS, DEFAULT_WEIGHTS = load_metrics_config( + METRICS_CONFIG_PATH +) + +# Unit conversion +EV_TO_KJ_PER_MOL = units.mol / units.kJ + + +def get_system_names() -> list[str]: + """ + Get list of metal_surface system names. + + Returns + ------- + list[str] + List of system names from structure files. + """ + system_names = [] + for model_name in MODELS: + model_dir = CALC_PATH / model_name + print(model_dir) + if model_dir.exists(): + print('yes') + xyz_files = sorted(model_dir.glob("*.xyz")) + if xyz_files: + for xyz_file in xyz_files: + atoms = read(xyz_file) + system_names.append(atoms.info["system"]) + + return system_names + + + +@pytest.fixture +@plot_parity( + filename=OUT_PATH / "slab_energies.json", + title="Metal Slab Energies", + x_label="Predicted Energy / eV", + y_label="Reference Energy / eV", + hoverdata={ + "System": get_system_names(), + }, +) +def slab_energies() -> dict[str, list]: + """ + Get energies for all slabs systems. + + Returns + ------- + dict[str, list] + Dictionary of reference and predicted lattice energies. + """ + results = {"ref": []} | {mlip: [] for mlip in MODELS} + ref_stored = False + + for model_name in MODELS: + model_dir = CALC_PATH / model_name + + if not model_dir.exists(): + continue + + xyz_files = sorted(model_dir.glob("*.xyz")) + if not xyz_files: + continue + + for xyz_file in xyz_files: + structs = read(xyz_file, index=":") + system = structs[0].info["system"] + results[model_name].append(structs[0].get_potential_energy()) + + + + # Copy individual structure files to app data directory + structs_dir = OUT_PATH / model_name + structs_dir.mkdir(parents=True, exist_ok=True) + write(structs_dir / f"{system}.xyz", structs) + + # Store reference energies (only once) + if not ref_stored: + results["ref"].append(structs[0].info["DFT_energy"]) + + ref_stored = True + + return results + + + +@pytest.fixture +def slab_positions() -> dict[str, list]: + """ + Get energies for all slabs systems. + + Returns + ------- + dict[str, list] + Dictionary of reference and predicted lattice energies. + """ + results = {"ref": []} | {mlip: [] for mlip in MODELS} + ref_stored = False + + for model_name in MODELS: + model_dir = CALC_PATH / model_name + + if not model_dir.exists(): + continue + + xyz_files = sorted(model_dir.glob("*.xyz")) + if not xyz_files: + continue + + for xyz_file in xyz_files: + structs = read(xyz_file, index=":") + z_min = np.min(structs[0].positions[:,2]) + moving = structs[0].positions[:,2]>z_min+0.1 + results[model_name].append(structs[0].positions[moving]) + + + + # Store reference energies (only once) + if not ref_stored: + results["ref"].append(structs[0].arrays["DFT_posittions"][moving]) + + ref_stored = True + + return results + + + + +@pytest.fixture +def metal_surfaces_errors(slab_energies) -> dict[str, float]: + """ + Get mean absolute error for lattice energies. + + Parameters + ---------- + lattice_energies + Dictionary of reference and predicted lattice energies. + + Returns + ------- + dict[str, float] + Dictionary of predicted lattice energy errors for all models. + """ + results = {} + for model_name in MODELS: + if slab_energies[model_name]: + results[model_name] = mae( + slab_energies["ref"], slab_energies[model_name] + ) + else: + results[model_name] = None + return results + + + +@pytest.fixture +def metal_position_errors(slab_positions) -> dict[str, float]: + """ + Get mean absolute error for lattice energies. + + Parameters + ---------- + lattice_energies + Dictionary of reference and predicted lattice energies. + + Returns + ------- + dict[str, float] + Dictionary of predicted lattice energy errors for all models. + """ + results = {} + for model_name in MODELS: + if slab_positions[model_name]: + results[model_name] = ( + np.mean(np.linalg.norm(np.concat(slab_positions["ref"])-np.concat(slab_positions[model_name]),axis=1)) + ) + else: + results[model_name] = None + return results + +@pytest.fixture +@build_table( + filename=OUT_PATH / "metal_surfaces_metrics_table.json", + metric_tooltips=DEFAULT_TOOLTIPS, + thresholds=DEFAULT_THRESHOLDS, + mlip_name_map=None, +) +def metrics(metal_surfaces_errors: dict[str, float], metal_position_errors: dict[str, float]) -> dict[str, dict]: + """ + Get all metal surface metrics. + + Parameters + ---------- + metal_surfaces_errors + Mean absolute errors for all systems. + + Returns + ------- + dict[str, dict] + Metric names and values for all models. + """ + return { + "MAE": metal_surfaces_errors, + "Displacement": metal_position_errors, + } + +def test_metal_surfaces(metrics: dict[str, dict]) -> None: + """ + Run metal surface test. + + Parameters + ---------- + metrics + All metal surface metrics. + """ + return diff --git a/ml_peg/analysis/surfaces/metal_surfaces/metrics.yml b/ml_peg/analysis/surfaces/metal_surfaces/metrics.yml new file mode 100644 index 000000000..ac417318b --- /dev/null +++ b/ml_peg/analysis/surfaces/metal_surfaces/metrics.yml @@ -0,0 +1,13 @@ +metrics: + MAE: + good: 0.0 + bad: 100.0 + unit: eV + tooltip: "Mean Absolute Error for all systems" + level_of_theory: PBE + Displacement: + good: 0.0 + bad: 1.0 + unit: $\AA$ + tooltip: "Mean Atom displacement" + level_of_theory: PBE \ No newline at end of file diff --git a/ml_peg/app/surfaces/metal_surfaces/app_metal_surfaces.py b/ml_peg/app/surfaces/metal_surfaces/app_metal_surfaces.py new file mode 100644 index 000000000..bf749f95c --- /dev/null +++ b/ml_peg/app/surfaces/metal_surfaces/app_metal_surfaces.py @@ -0,0 +1,82 @@ + + +"""Run X23 app.""" + +from __future__ import annotations + +from dash import Dash +from dash.html import Div + +from ml_peg.app import APP_ROOT +from ml_peg.app.base_app import BaseApp +from ml_peg.app.utils.build_callbacks import ( + plot_from_table_column, + struct_from_scatter, +) +from ml_peg.app.utils.load import read_plot +from ml_peg.models.get_models import get_model_names +from ml_peg.models.models import current_models + +# Get all models +MODELS = get_model_names(current_models) +BENCHMARK_NAME = "Metal Surfaces" +DOCS_URL = ( + "https://ddmms.github.io/ml-peg/user_guide/benchmarks/surfaces.html#metal_surfaces" +) +DATA_PATH = APP_ROOT / "data" / "surfaces" / "metal_surfaces" + + + +class X23App(BaseApp): + """X23 benchmark app layout and callbacks.""" + + def register_callbacks(self) -> None: + """Register callbacks to app.""" + scatter = read_plot( + DATA_PATH / "slab_energies.json", + id=f"{BENCHMARK_NAME}-figure", + ) + + # Assets dir will be parent directory - individual files for each system + structs_dir = DATA_PATH / MODELS[0] + structs = [ + f"assets/surfaces/metal_surfaces/{MODELS[0]}/{struct_file.stem}.xyz" + for struct_file in sorted(structs_dir.glob("*.xyz")) + ] + + plot_from_table_column( + table_id=self.table_id, + plot_id=f"{BENCHMARK_NAME}-figure-placeholder", + column_to_plot={"MAE": scatter, "Displacement": scatter}, + ) + + + struct_from_scatter( + scatter_id=f"{BENCHMARK_NAME}-figure", + struct_id=f"{BENCHMARK_NAME}-struct-placeholder", + structs=structs, + mode="struct", + ) + + + +def get_app() -> X23App: + """ + Get X23 benchmark app layout and callback registration. + + Returns + ------- + X23App + Benchmark layout and callback registration. + """ + return X23App( + name=BENCHMARK_NAME, + description="Energies for two surface reconstuctions.", + docs_url=DOCS_URL, + table_path=DATA_PATH / "metal_surfaces_metrics_table.json", + extra_components=[ + Div(id=f"{BENCHMARK_NAME}-figure-placeholder"), + Div(id=f"{BENCHMARK_NAME}-struct-placeholder"), + ], + ) + diff --git a/ml_peg/calcs/surfaces/metal_surfaces/calc_metal_surfaces.py b/ml_peg/calcs/surfaces/metal_surfaces/calc_metal_surfaces.py new file mode 100644 index 000000000..c38f2c9bc --- /dev/null +++ b/ml_peg/calcs/surfaces/metal_surfaces/calc_metal_surfaces.py @@ -0,0 +1,76 @@ + +"""Run calculations for metal surface tests.""" + +from __future__ import annotations + +from copy import copy +from pathlib import Path +from typing import Any + +from ase import units +from ase.io import read, write +from ase.optimize import BFGS +from ase.constraints import FixAtoms + +import numpy as np +import pytest + +from ml_peg.calcs.utils.utils import download_s3_data +from ml_peg.models.get_models import load_models +from ml_peg.models.models import current_models + +MODELS = load_models(current_models) + +DATA_PATH = Path(__file__).parent / "data" +OUT_PATH = Path(__file__).parent / "outputs" + +# Unit conversion +EV_TO_KJ_PER_MOL = units.mol / units.kJ + +@pytest.mark.parametrize("mlip", MODELS.items()) +def test_lattice_energy(mlip: tuple[str, Any]) -> None: + """ + Run X23 lattice energy test. + + Parameters + ---------- + mlip + Name of model use and model to get calculator. + """ + model_name, model = mlip + calc = model.get_calculator() + + # Add D3 calculator for this test (for models where applicable) + # calc = model.add_d3_calculator(calc) + + # Download X23 dataset + #lattice_energy_dir = ( + # download_s3_data( + # key="inputs/molecular_crystal/X23/X23.zip", + # filename="lattice_energy.zip", + # ) + # / "lattice_energy" + #) + surface_configurations = Path(__file__).parent / "surface_configurations" + + + + with open(surface_configurations / "list") as f: + systems = f.read().splitlines() + + for system in systems: + slab = read(surface_configurations / f"{system}.xyz") + slab.info["system"] = system + z_min = np.min(slab.positions[:,2]) + c = FixAtoms(indices=[at.index for at in slab if at.position[2] < (z_min+0.1)]) + slab.set_constraint(c) + + slab.calc = calc + opt = BFGS(slab) + opt.run(fmax=0.03) + slab.get_potential_energy() + + # Write output structures + write_dir = OUT_PATH / model_name + write_dir.mkdir(parents=True, exist_ok=True) + write(write_dir / f"{system}.xyz", slab) diff --git a/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/add_to_list.sh b/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/add_to_list.sh new file mode 100644 index 000000000..1c5012dc2 --- /dev/null +++ b/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/add_to_list.sh @@ -0,0 +1,12 @@ +> list +for i in *.xyz; do + echo ${i::-4} >> list +done + +for i in bulk/*.xyz; do + echo ${i::-4} >> list +done + +for i in gas_phase*.xyz; do + echo ${i::-4} >> list +done \ No newline at end of file diff --git a/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/list b/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/list new file mode 100644 index 000000000..1b332a434 --- /dev/null +++ b/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/list @@ -0,0 +1,14 @@ +Lee_29+O5 +Lee_44+O1 +Lee_44+O2 +Lee_44+O3 +Lee_44+O4 +Lee_44+O5 +Lee_44+O6 +Lee_44+O7 +Lee_44+O8 +Lee_44 +Lee_5-7 +Lee_O_p4x4_fcc +bulk/Cu +gas_phase From cd6202392bf6f2cd9f4fbbfd2dbbd02ab973fcc2 Mon Sep 17 00:00:00 2001 From: FelixRccs Date: Wed, 25 Feb 2026 14:08:28 +0000 Subject: [PATCH 2/8] working bemchmark --- .../analyse_metal_surface_reconstructions.py} | 112 ++++++++++++++---- .../metrics.yml | 14 ++- .../app_metal_surface_reconstructions.py} | 14 +-- .../calc_metal_surface_reconstructions.py} | 31 +++-- .../surface_configurations.zip | Bin 0 -> 205468 bytes .../surface_configurations/add_to_list.sh | 4 + .../surface_configurations/list | 110 +++++++++++++++++ .../surface_configurations/add_to_list.sh | 12 -- .../surface_configurations/list | 14 --- 9 files changed, 240 insertions(+), 71 deletions(-) rename ml_peg/analysis/surfaces/{metal_surfaces/analyse_metal_surfaces.py => metal_surface_reconstructions/analyse_metal_surface_reconstructions.py} (58%) rename ml_peg/analysis/surfaces/{metal_surfaces => metal_surface_reconstructions}/metrics.yml (50%) rename ml_peg/app/surfaces/{metal_surfaces/app_metal_surfaces.py => metal_surface_reconstructions/app_metal_surface_reconstructions.py} (84%) rename ml_peg/calcs/surfaces/{metal_surfaces/calc_metal_surfaces.py => metal_surface_reconstructions/calc_metal_surface_reconstructions.py} (66%) create mode 100644 ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations.zip create mode 100644 ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/add_to_list.sh create mode 100644 ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/list delete mode 100644 ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/add_to_list.sh delete mode 100644 ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/list diff --git a/ml_peg/analysis/surfaces/metal_surfaces/analyse_metal_surfaces.py b/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py similarity index 58% rename from ml_peg/analysis/surfaces/metal_surfaces/analyse_metal_surfaces.py rename to ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py index 1767ee0be..72404ce33 100644 --- a/ml_peg/analysis/surfaces/metal_surfaces/analyse_metal_surfaces.py +++ b/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py @@ -32,7 +32,7 @@ def get_system_names() -> list[str]: """ - Get list of metal_surface system names. + Get list of metal surface system names. Returns ------- @@ -59,8 +59,8 @@ def get_system_names() -> list[str]: @plot_parity( filename=OUT_PATH / "slab_energies.json", title="Metal Slab Energies", - x_label="Predicted Energy / eV", - y_label="Reference Energy / eV", + x_label="Predicted Surface Free Energy / meV/Ų", + y_label="Reference EneSurface Free Energy / meV/Ų", hoverdata={ "System": get_system_names(), }, @@ -77,6 +77,8 @@ def slab_energies() -> dict[str, list]: results = {"ref": []} | {mlip: [] for mlip in MODELS} ref_stored = False + ref_mu = {} + for model_name in MODELS: model_dir = CALC_PATH / model_name @@ -86,22 +88,39 @@ def slab_energies() -> dict[str, list]: xyz_files = sorted(model_dir.glob("*.xyz")) if not xyz_files: continue + + model_mu = {} + for xyz_file in xyz_files: + name = xyz_file.name + if name.startswith('bulk') or name.startswith('gas_phase'): + structs = read(xyz_file, index=":")[0] + model_mu[structs.get_chemical_symbols()[0]] = structs.get_potential_energy()/len(structs) + if not ref_stored: + ref_mu[structs.get_chemical_symbols()[0]] = structs.info['DFT_energy']/len(structs) + + for xyz_file in xyz_files: - structs = read(xyz_file, index=":") - system = structs[0].info["system"] - results[model_name].append(structs[0].get_potential_energy()) + name = xyz_file.name + if not (name.startswith('bulk') or name.startswith('gas_phase')): + structs = read(xyz_file, index=":")[0] + system = structs.info["system"] + symbols = structs.get_chemical_symbols() + cell = structs.cell + A = np.linalg.norm(np.cross(cell[0], cell[1])) + results[model_name].append((structs.get_potential_energy()-np.sum([model_mu[s] for s in symbols]))*1000/A) - # Copy individual structure files to app data directory - structs_dir = OUT_PATH / model_name - structs_dir.mkdir(parents=True, exist_ok=True) - write(structs_dir / f"{system}.xyz", structs) - # Store reference energies (only once) - if not ref_stored: - results["ref"].append(structs[0].info["DFT_energy"]) + # Copy individual structure files to app data directory + structs_dir = OUT_PATH / model_name + structs_dir.mkdir(parents=True, exist_ok=True) + write(structs_dir / f"{system}.xyz", structs) + + # Store reference energies (only once) + if not ref_stored: + results["ref"].append((structs.info["DFT_energy"]-np.sum([ref_mu[s] for s in symbols]))*1000/A) ref_stored = True @@ -109,6 +128,10 @@ def slab_energies() -> dict[str, list]: + + + + @pytest.fixture def slab_positions() -> dict[str, list]: """ @@ -133,22 +156,68 @@ def slab_positions() -> dict[str, list]: continue for xyz_file in xyz_files: - structs = read(xyz_file, index=":") - z_min = np.min(structs[0].positions[:,2]) - moving = structs[0].positions[:,2]>z_min+0.1 - results[model_name].append(structs[0].positions[moving]) + name = xyz_file.name + if not (name.startswith('bulk') or name.startswith('gas_phase')): + structs = read(xyz_file, index=":")[0] + z_min = np.min(structs.positions[:,2]) + moving = structs.positions[:,2]>z_min+0.1 + results[model_name].append(structs.positions[moving]) - # Store reference energies (only once) - if not ref_stored: - results["ref"].append(structs[0].arrays["DFT_posittions"][moving]) + # Store reference energies (only once) + if not ref_stored: + results["ref"].append(structs.arrays["DFT_positions"][moving]) ref_stored = True return results +@pytest.fixture +def ranking_error(slab_energies) -> dict[str, float]: + """ + Get ranking error across all triplets. + + Parameters + ---------- + relative_energies + Dictionary of reference and predicted relative energies. + + Returns + ------- + dict[str, float] + Dictionary of predicted ranking errors for all models. + """ + print(slab_energies.keys()) + results = {} + ref_min = [] + ref_max = [] + for i in range(len(slab_energies["ref"]) // 3): + ref_energies = slab_energies["ref"][3 * i : 3 * i + 3] + ref_min.append(np.argmin(ref_energies)) + ref_max.append(np.argmax(ref_energies)) + + for model_name in MODELS: + if slab_energies[model_name]: + pred_min = [] + pred_max = [] + for i in range(len(slab_energies[model_name]) // 3): + pred_energies = slab_energies[model_name][3 * i : 3 * i + 3] + pred_min.append(np.argmin(pred_energies)) + pred_max.append(np.argmax(pred_energies)) + + results[model_name] = ( + 1 + - 0.5 * np.mean(np.array(ref_min) == np.array(pred_min)) + - 0.5 * np.mean(np.array(ref_max) == np.array(pred_max)) + ) + else: + results[model_name] = None + + return results + + @pytest.fixture @@ -210,7 +279,7 @@ def metal_position_errors(slab_positions) -> dict[str, float]: thresholds=DEFAULT_THRESHOLDS, mlip_name_map=None, ) -def metrics(metal_surfaces_errors: dict[str, float], metal_position_errors: dict[str, float]) -> dict[str, dict]: +def metrics(metal_surfaces_errors: dict[str, float], metal_position_errors: dict[str, float], ranking_error: dict[str, float]) -> dict[str, dict]: """ Get all metal surface metrics. @@ -227,6 +296,7 @@ def metrics(metal_surfaces_errors: dict[str, float], metal_position_errors: dict return { "MAE": metal_surfaces_errors, "Displacement": metal_position_errors, + "Ranking Error": ranking_error, } def test_metal_surfaces(metrics: dict[str, dict]) -> None: diff --git a/ml_peg/analysis/surfaces/metal_surfaces/metrics.yml b/ml_peg/analysis/surfaces/metal_surface_reconstructions/metrics.yml similarity index 50% rename from ml_peg/analysis/surfaces/metal_surfaces/metrics.yml rename to ml_peg/analysis/surfaces/metal_surface_reconstructions/metrics.yml index ac417318b..6bc9dc4ff 100644 --- a/ml_peg/analysis/surfaces/metal_surfaces/metrics.yml +++ b/ml_peg/analysis/surfaces/metal_surface_reconstructions/metrics.yml @@ -1,13 +1,19 @@ metrics: MAE: good: 0.0 - bad: 100.0 - unit: eV + bad: 20.0 + unit: meV/Ų tooltip: "Mean Absolute Error for all systems" level_of_theory: PBE Displacement: good: 0.0 - bad: 1.0 - unit: $\AA$ + bad: 0.1 + unit: Štooltip: "Mean Atom displacement" + level_of_theory: PBE + Ranking Error: + good: 0.0 + bad: 1.0 + unit: null + tooltip: "Error in ranking stability across neighboring triplets" level_of_theory: PBE \ No newline at end of file diff --git a/ml_peg/app/surfaces/metal_surfaces/app_metal_surfaces.py b/ml_peg/app/surfaces/metal_surface_reconstructions/app_metal_surface_reconstructions.py similarity index 84% rename from ml_peg/app/surfaces/metal_surfaces/app_metal_surfaces.py rename to ml_peg/app/surfaces/metal_surface_reconstructions/app_metal_surface_reconstructions.py index bf749f95c..58162a487 100644 --- a/ml_peg/app/surfaces/metal_surfaces/app_metal_surfaces.py +++ b/ml_peg/app/surfaces/metal_surface_reconstructions/app_metal_surface_reconstructions.py @@ -1,6 +1,6 @@ -"""Run X23 app.""" +"""Run Metal surface reconstructions app.""" from __future__ import annotations @@ -27,8 +27,8 @@ -class X23App(BaseApp): - """X23 benchmark app layout and callbacks.""" +class Metal_surface_reconstructions(BaseApp): + """Metal surface reconstructions benchmark app layout and callbacks.""" def register_callbacks(self) -> None: """Register callbacks to app.""" @@ -60,16 +60,16 @@ def register_callbacks(self) -> None: -def get_app() -> X23App: +def get_app() -> Metal_surface_reconstructions: """ - Get X23 benchmark app layout and callback registration. + Get Metal surface reconstructions benchmark app layout and callback registration. Returns ------- - X23App + Metal surface reconstructions App Benchmark layout and callback registration. """ - return X23App( + return Metal_surface_reconstructions( name=BENCHMARK_NAME, description="Energies for two surface reconstuctions.", docs_url=DOCS_URL, diff --git a/ml_peg/calcs/surfaces/metal_surfaces/calc_metal_surfaces.py b/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py similarity index 66% rename from ml_peg/calcs/surfaces/metal_surfaces/calc_metal_surfaces.py rename to ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py index c38f2c9bc..28888e760 100644 --- a/ml_peg/calcs/surfaces/metal_surfaces/calc_metal_surfaces.py +++ b/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py @@ -30,7 +30,7 @@ @pytest.mark.parametrize("mlip", MODELS.items()) def test_lattice_energy(mlip: tuple[str, Any]) -> None: """ - Run X23 lattice energy test. + Run Metal surface reconstructions lattice energy test. Parameters ---------- @@ -40,16 +40,14 @@ def test_lattice_energy(mlip: tuple[str, Any]) -> None: model_name, model = mlip calc = model.get_calculator() - # Add D3 calculator for this test (for models where applicable) - # calc = model.add_d3_calculator(calc) - # Download X23 dataset + # Download metal_surface_reconstructions dataset #TODO #lattice_energy_dir = ( # download_s3_data( - # key="inputs/molecular_crystal/X23/X23.zip", - # filename="lattice_energy.zip", + # key="inputs/molecular_crystal/metal_surface_reconstructions/metal_surface_reconstructions.zip", + # filename="surface_configurations.zip", # ) - # / "lattice_energy" + # / "surface_configurations" #) surface_configurations = Path(__file__).parent / "surface_configurations" @@ -61,13 +59,20 @@ def test_lattice_energy(mlip: tuple[str, Any]) -> None: for system in systems: slab = read(surface_configurations / f"{system}.xyz") slab.info["system"] = system - z_min = np.min(slab.positions[:,2]) - c = FixAtoms(indices=[at.index for at in slab if at.position[2] < (z_min+0.1)]) - slab.set_constraint(c) - slab.calc = calc - opt = BFGS(slab) - opt.run(fmax=0.03) + + if not (system.startswith('gas_phase') and system.startswith('bulk')): + z_min = np.min(slab.positions[:,2]) + c = FixAtoms(indices=[at.index for at in slab if at.position[2] < (z_min+0.1)]) + slab.set_constraint(c) + + if system.startswith('gas_phase'): + opt = BFGS(slab) + opt.run(fmax=0.01) + elif not system.startswith('bulk'): + opt = BFGS(slab) + opt.run(fmax=0.05,steps=300) + slab.get_potential_energy() # Write output structures diff --git a/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations.zip b/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations.zip new file mode 100644 index 0000000000000000000000000000000000000000..9086bbd4822a6298ebb3809c6c2feeeb475186c3 GIT binary patch literal 205468 zcma%i1yo$!lV?L?!Gk+ZfZ#4c0yOSHfXKj8t6No9Sssjl3VQw%E~lyY&p-a{FG3I*$jQag%;=-3!ACn= 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b/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/add_to_list.sh new file mode 100644 index 000000000..161b57793 --- /dev/null +++ b/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/add_to_list.sh @@ -0,0 +1,4 @@ +> list +for i in *.xyz; do + echo ${i::-4} >> list +done diff --git a/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/list b/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/list new file mode 100644 index 000000000..08075250a --- /dev/null +++ b/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/list @@ -0,0 +1,110 @@ +Lee_29+O5 +Lee_44+O1 +Lee_44+O2 +Lee_44+O3 +Lee_44+O4 +Lee_44+O5 +Lee_44+O6 +Lee_44+O7 +Lee_44+O8 +Lee_44 +Lee_5-7 +Lee_O_p4x4_fcc +PdAu_0AuL1_0AuL2_B +PdAu_0AuL1_0AuL2_Cagi +PdAu_0AuL1_0AuL2_EOc +PdAu_0AuL1_0AuL2_EOch +PdAu_0AuL1_0AuL2_G +PdAu_0AuL1_0AuL2_abgi +PdAu_0AuL1_1AuL2_Pac +PdAu_0AuL1_1AuL2_d +PdAu_0AuL1_2AuL2_D +PdAu_0AuL1_2AuL2_EGHac +PdAu_0AuL1_2AuL2_Fadi +PdAu_0AuL1_2AuL2_abdi +PdAu_0AuL1_3AuL2_O +PdAu_0AuL1_4AuL2_Qc +PdAu_0AuL1_4AuL2_ad +PdAu_1AuL1_1AuL2_Ih +PdAu_1AuL1_1AuL2_dk +PdAu_1AuL1_2AuL2_Ii +PdAu_1AuL1_2AuL2_b +PdAu_1AuL1_3AuL2_A +PdAu_1AuL1_3AuL2_Nd +PdAu_1AuL1_3AuL2_P +PdAu_1AuL1_3AuL2_dg +PdAu_1AuL1_4AuL2_I +PdAu_2AuL1_0AuL2_adi +PdAu_2AuL1_0AuL2_gil +PdAu_2AuL1_1AuL2_Q +PdAu_2AuL1_1AuL2_bc +PdAu_2AuL1_1AuL2_ij +PdAu_2AuL1_2AuL2_A +PdAu_2AuL1_3AuL2_H +PdAu_2AuL1_4AuL2_Fd +PdAu_2AuL1_4AuL2_Rcd +PdAu_3AuL1_0AuL2_R +PdAu_3AuL1_0AuL2_c +PdAu_3AuL1_1AuL2_Ai +PdAu_3AuL1_1AuL2_Ji +PdAu_3AuL1_2AuL2_Ic +PdAu_3AuL1_2AuL2_d +PdAu_3AuL1_2AuL2_i +PdAu_3AuL1_3AuL2_Bd +PdAu_3AuL1_4AuL2_ARg +PdAu_4AuL1_0AuL2_l +PdAu_4AuL1_1AuL2_K +PdAu_4AuL1_1AuL2_g +PdAu_4AuL1_2AuL2_Bi +PdAu_4AuL1_3AuL2_D +PdAu_4AuL1_3AuL2_N +PdAu_4AuL1_3AuL2_ch +PdAu_4AuL1_4AuL2_M +PdAu_4AuL1_4AuL2_RSd +PdAu_4AuL1_4AuL2_a +PdAu_4AuL1_4AuL2_f +PdC_BLbei +PdC_Jei +PdC_Obei +PdC_Se +PdC_Tei +PdC_abei +PdC_begi +PdC_beil +PdN_Fa +PdN_La +PdN_Ma +PdN_Racl +PdN_acfl +PdN_achl +PdN_af +PdO_EGad +PdO_Fa +PdO_GJad +PdO_GOad +PdO_Iad +PdO_acd +REMD_Cu212O30 +REMD_Cu218O16 +REMD_Cu222O18 +REMD_Cu224O20 +REMD_Cu224O22 +REMD_Cu228O24 +Zhu_29+1O +Zhu_29 +Zhu_44+1O +Zhu_44+2O +Zhu_44+3O +Zhu_44+4O +Zhu_44+5O +Zhu_44+6O +Zhu_44+7O +Zhu_44+8O +Zhu_44 +Zhu_Cu_clean +bulk_Au +bulk_C +bulk_Cu +bulk_Pd +gas_phase_N +gas_phase_O diff --git a/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/add_to_list.sh b/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/add_to_list.sh deleted file mode 100644 index 1c5012dc2..000000000 --- a/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/add_to_list.sh +++ /dev/null @@ -1,12 +0,0 @@ -> list -for i in *.xyz; do - echo ${i::-4} >> list -done - -for i in bulk/*.xyz; do - echo ${i::-4} >> list -done - -for i in gas_phase*.xyz; do - echo ${i::-4} >> list -done \ No newline at end of file diff --git a/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/list b/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/list deleted file mode 100644 index 1b332a434..000000000 --- a/ml_peg/calcs/surfaces/metal_surfaces/surface_configurations/list +++ /dev/null @@ -1,14 +0,0 @@ -Lee_29+O5 -Lee_44+O1 -Lee_44+O2 -Lee_44+O3 -Lee_44+O4 -Lee_44+O5 -Lee_44+O6 -Lee_44+O7 -Lee_44+O8 -Lee_44 -Lee_5-7 -Lee_O_p4x4_fcc -bulk/Cu -gas_phase From 39fc2ab88534e9ac122315d4d790e1ff945d5810 Mon Sep 17 00:00:00 2001 From: Felix Riccius <93389208+Felixrccs@users.noreply.github.com> Date: Wed, 25 Feb 2026 14:45:21 +0000 Subject: [PATCH 3/8] Update surfaces.rst Addition of the proper documentation --- .../source/user_guide/benchmarks/surfaces.rst | 42 +++++++++++++++++++ 1 file changed, 42 insertions(+) diff --git a/docs/source/user_guide/benchmarks/surfaces.rst b/docs/source/user_guide/benchmarks/surfaces.rst index 780118c7c..4bd81d9f1 100644 --- a/docs/source/user_guide/benchmarks/surfaces.rst +++ b/docs/source/user_guide/benchmarks/surfaces.rst @@ -145,3 +145,45 @@ Reference data: * S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. Chevrier, K. A. Persson, G. Ceder, "Python Materials Genomics (pymatgen): A Robust, Open-Source Python Library for Materials Analysis," Comput. Mater. Sci., 2013, 68, 314–319. https://doi.org/10.1016/j.commatsci.2012.10.028 * Tran et al. relaxed the slabs using spin-polarized PBE calculations performed in VASP, with a cutoff energy of 400 eV. + + +Metal Surface Reconstructions +================================ + +Summary +------- + +Performance in the predicting surface energy and representing the surface reconstruction. + +Metrics +------- + +For each slab, a geometry optimization (F_max = 0.05 eV/Å) is performed, where the bottom most layer is fixed. After that three metrics are evaluated: + +* Surface energy error (the surface energy is calculated with regard to the bulk and gas phase references) + +* Displacement with regard to the reference configuration + +* Energetic ranking (using the surface energy) + +Computational cost +------------------ + +Very low: tests are likely to take half an hour. + +Data availability +----------------- + +Input data: + +* Stable and metastable Cu(111)O surface reconstructions. + + * Zhu, B., Huang, Y., Lv, J., Huang, W., Lian, Z., Ouyang, R., Yang, F. "Dynamic Evolution and Transformation of Copper Oxides on Cu (111)." The Journal of Physical Chemistry C, 2025, 129(29), 13497-13504. https://doi.org/10.1021/acs.jpcc.5c03416 + +* Stable and metastable Pd/Au reconstructions with C, O and N atoms. + + * Vinogradova, O. V., Reuter, K., Bukas, V. J. "Trends of Pd3Au (111) alloy surface segregation in oxygen, carbon, and nitrogen environments." The Journal of Physical Chemistry C, 2023, 127(45), 22060-22066. https://doi.org/10.1021/acs.jpcc.3c05640 + +Reference data: + +* PBE conjugate gradient geomerty optimizations are performed via VASP, with a cutoff energy of 500 eV. From 856a56cf8c07bfa878524cbcec07825dfb199fd0 Mon Sep 17 00:00:00 2001 From: Felix Riccius <93389208+Felixrccs@users.noreply.github.com> Date: Wed, 25 Feb 2026 17:33:43 +0100 Subject: [PATCH 4/8] Update ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com> --- .../calc_metal_surface_reconstructions.py | 17 ++++++++--------- 1 file changed, 8 insertions(+), 9 deletions(-) diff --git a/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py b/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py index 28888e760..546b720d4 100644 --- a/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py +++ b/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py @@ -41,15 +41,14 @@ def test_lattice_energy(mlip: tuple[str, Any]) -> None: calc = model.get_calculator() - # Download metal_surface_reconstructions dataset #TODO - #lattice_energy_dir = ( - # download_s3_data( - # key="inputs/molecular_crystal/metal_surface_reconstructions/metal_surface_reconstructions.zip", - # filename="surface_configurations.zip", - # ) - # / "surface_configurations" - #) - surface_configurations = Path(__file__).parent / "surface_configurations" + # Download metal_surface_reconstructions dataset + surface_configurations = ( + download_s3_data( + key="inputs/surfaces/metal_surface_reconstructions/metal_surface_reconstructions.zip", + filename="metal_surface_reconstructions.zip", + ) + / "metal_surface_reconstructions" + ) From 41855d51086dca04fdae30f339a42121e95e622a Mon Sep 17 00:00:00 2001 From: FelixRccs Date: Wed, 25 Feb 2026 16:40:52 +0000 Subject: [PATCH 5/8] cleanup after data is on S3 now --- .../calc_metal_surface_reconstructions.py | 2 +- .../surface_configurations.zip | Bin 205468 -> 0 bytes .../surface_configurations/add_to_list.sh | 4 - .../surface_configurations/list | 110 ------------------ 4 files changed, 1 insertion(+), 115 deletions(-) delete mode 100644 ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations.zip delete mode 100644 ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/add_to_list.sh delete mode 100644 ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/list diff --git a/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py b/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py index 546b720d4..b148515e3 100644 --- a/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py +++ b/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py @@ -70,7 +70,7 @@ def test_lattice_energy(mlip: tuple[str, Any]) -> None: opt.run(fmax=0.01) elif not system.startswith('bulk'): opt = BFGS(slab) - 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file mode 100644 index 161b57793..000000000 --- a/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/add_to_list.sh +++ /dev/null @@ -1,4 +0,0 @@ -> list -for i in *.xyz; do - echo ${i::-4} >> list -done diff --git a/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/list b/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/list deleted file mode 100644 index 08075250a..000000000 --- a/ml_peg/calcs/surfaces/metal_surface_reconstructions/surface_configurations/list +++ /dev/null @@ -1,110 +0,0 @@ -Lee_29+O5 -Lee_44+O1 -Lee_44+O2 -Lee_44+O3 -Lee_44+O4 -Lee_44+O5 -Lee_44+O6 -Lee_44+O7 -Lee_44+O8 -Lee_44 -Lee_5-7 -Lee_O_p4x4_fcc -PdAu_0AuL1_0AuL2_B -PdAu_0AuL1_0AuL2_Cagi -PdAu_0AuL1_0AuL2_EOc -PdAu_0AuL1_0AuL2_EOch -PdAu_0AuL1_0AuL2_G -PdAu_0AuL1_0AuL2_abgi -PdAu_0AuL1_1AuL2_Pac -PdAu_0AuL1_1AuL2_d -PdAu_0AuL1_2AuL2_D -PdAu_0AuL1_2AuL2_EGHac -PdAu_0AuL1_2AuL2_Fadi -PdAu_0AuL1_2AuL2_abdi -PdAu_0AuL1_3AuL2_O -PdAu_0AuL1_4AuL2_Qc -PdAu_0AuL1_4AuL2_ad -PdAu_1AuL1_1AuL2_Ih -PdAu_1AuL1_1AuL2_dk -PdAu_1AuL1_2AuL2_Ii -PdAu_1AuL1_2AuL2_b -PdAu_1AuL1_3AuL2_A -PdAu_1AuL1_3AuL2_Nd -PdAu_1AuL1_3AuL2_P -PdAu_1AuL1_3AuL2_dg -PdAu_1AuL1_4AuL2_I -PdAu_2AuL1_0AuL2_adi -PdAu_2AuL1_0AuL2_gil -PdAu_2AuL1_1AuL2_Q -PdAu_2AuL1_1AuL2_bc -PdAu_2AuL1_1AuL2_ij -PdAu_2AuL1_2AuL2_A -PdAu_2AuL1_3AuL2_H -PdAu_2AuL1_4AuL2_Fd -PdAu_2AuL1_4AuL2_Rcd -PdAu_3AuL1_0AuL2_R -PdAu_3AuL1_0AuL2_c -PdAu_3AuL1_1AuL2_Ai -PdAu_3AuL1_1AuL2_Ji -PdAu_3AuL1_2AuL2_Ic -PdAu_3AuL1_2AuL2_d -PdAu_3AuL1_2AuL2_i -PdAu_3AuL1_3AuL2_Bd -PdAu_3AuL1_4AuL2_ARg -PdAu_4AuL1_0AuL2_l -PdAu_4AuL1_1AuL2_K -PdAu_4AuL1_1AuL2_g -PdAu_4AuL1_2AuL2_Bi -PdAu_4AuL1_3AuL2_D -PdAu_4AuL1_3AuL2_N -PdAu_4AuL1_3AuL2_ch -PdAu_4AuL1_4AuL2_M -PdAu_4AuL1_4AuL2_RSd -PdAu_4AuL1_4AuL2_a -PdAu_4AuL1_4AuL2_f -PdC_BLbei -PdC_Jei -PdC_Obei -PdC_Se -PdC_Tei -PdC_abei -PdC_begi -PdC_beil -PdN_Fa -PdN_La -PdN_Ma -PdN_Racl -PdN_acfl -PdN_achl -PdN_af -PdO_EGad -PdO_Fa -PdO_GJad -PdO_GOad -PdO_Iad -PdO_acd -REMD_Cu212O30 -REMD_Cu218O16 -REMD_Cu222O18 -REMD_Cu224O20 -REMD_Cu224O22 -REMD_Cu228O24 -Zhu_29+1O -Zhu_29 -Zhu_44+1O -Zhu_44+2O -Zhu_44+3O -Zhu_44+4O -Zhu_44+5O -Zhu_44+6O -Zhu_44+7O -Zhu_44+8O -Zhu_44 -Zhu_Cu_clean -bulk_Au -bulk_C -bulk_Cu -bulk_Pd -gas_phase_N -gas_phase_O From c449ba6122daf84ded8f320cb7b33ca65c549a30 Mon Sep 17 00:00:00 2001 From: Felix Riccius <93389208+Felixrccs@users.noreply.github.com> Date: Fri, 27 Feb 2026 10:40:01 +0100 Subject: [PATCH 6/8] Update ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com> --- .../analyse_metal_surface_reconstructions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py b/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py index 72404ce33..7a517ef80 100644 --- a/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py +++ b/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py @@ -18,7 +18,7 @@ MODELS = get_model_names(current_models) print(MODELS) #D3_MODEL_NAMES = build_d3_name_map(MODELS) -CALC_PATH = CALCS_ROOT / "surfaces" / "metal_surfaces" / "outputs" +CALC_PATH = CALCS_ROOT / "surfaces" / "metal_surface_reconstructions" / "outputs" OUT_PATH = APP_ROOT / "data" / "surfaces" / "metal_surfaces" METRICS_CONFIG_PATH = Path(__file__).with_name("metrics.yml") From 97287861d9699ec38f60b7bb0b376be6624e567c Mon Sep 17 00:00:00 2001 From: Felix Riccius <93389208+Felixrccs@users.noreply.github.com> Date: Fri, 27 Feb 2026 10:40:50 +0100 Subject: [PATCH 7/8] Update ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com> --- .../analyse_metal_surface_reconstructions.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py b/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py index 7a517ef80..84c89ffbe 100644 --- a/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py +++ b/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py @@ -266,7 +266,13 @@ def metal_position_errors(slab_positions) -> dict[str, float]: for model_name in MODELS: if slab_positions[model_name]: results[model_name] = ( - np.mean(np.linalg.norm(np.concat(slab_positions["ref"])-np.concat(slab_positions[model_name]),axis=1)) + np.mean( + np.linalg.norm( + np.concatenate(slab_positions["ref"]) + - np.concatenate(slab_positions[model_name]), + axis=1, + ) + ) ) else: results[model_name] = None From f5dd711cf810e7d37f6d7e19d2dd90d6f26bad20 Mon Sep 17 00:00:00 2001 From: FelixRccs Date: Mon, 16 Mar 2026 11:26:08 +0000 Subject: [PATCH 8/8] check formatting --- .../source/user_guide/benchmarks/surfaces.rst | 2 +- .../analyse_metal_surface_reconstructions.py | 124 ++++++++++-------- .../metal_surface_reconstructions/metrics.yml | 2 +- .../app_metal_surface_reconstructions.py | 15 +-- .../calc_metal_surface_reconstructions.py | 37 +++--- 5 files changed, 90 insertions(+), 90 deletions(-) diff --git a/docs/source/user_guide/benchmarks/surfaces.rst b/docs/source/user_guide/benchmarks/surfaces.rst index 4bd81d9f1..e65deeaf0 100644 --- a/docs/source/user_guide/benchmarks/surfaces.rst +++ b/docs/source/user_guide/benchmarks/surfaces.rst @@ -153,7 +153,7 @@ Metal Surface Reconstructions Summary ------- -Performance in the predicting surface energy and representing the surface reconstruction. +Performance in the predicting surface energy and representing the surface reconstruction. Metrics ------- diff --git a/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py b/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py index 84c89ffbe..f9e3f8845 100644 --- a/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py +++ b/ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py @@ -1,3 +1,4 @@ +"""Analyse Metal_Surface_Reconstructions benchmark.""" from __future__ import annotations @@ -9,7 +10,7 @@ import pytest from ml_peg.analysis.utils.decorators import build_table, plot_parity -from ml_peg.analysis.utils.utils import build_d3_name_map, load_metrics_config, mae +from ml_peg.analysis.utils.utils import load_metrics_config, mae from ml_peg.app import APP_ROOT from ml_peg.calcs import CALCS_ROOT from ml_peg.models.get_models import get_model_names @@ -17,7 +18,7 @@ MODELS = get_model_names(current_models) print(MODELS) -#D3_MODEL_NAMES = build_d3_name_map(MODELS) + CALC_PATH = CALCS_ROOT / "surfaces" / "metal_surface_reconstructions" / "outputs" OUT_PATH = APP_ROOT / "data" / "surfaces" / "metal_surfaces" @@ -32,7 +33,7 @@ def get_system_names() -> list[str]: """ - Get list of metal surface system names. + Get list of metal surface reconstructions system names. Returns ------- @@ -44,30 +45,29 @@ def get_system_names() -> list[str]: model_dir = CALC_PATH / model_name print(model_dir) if model_dir.exists(): - print('yes') + print("yes") xyz_files = sorted(model_dir.glob("*.xyz")) if xyz_files: for xyz_file in xyz_files: atoms = read(xyz_file) system_names.append(atoms.info["system"]) - - return system_names + return system_names @pytest.fixture @plot_parity( filename=OUT_PATH / "slab_energies.json", title="Metal Slab Energies", - x_label="Predicted Surface Free Energy / meV/Ų", - y_label="Reference EneSurface Free Energy / meV/Ų", + x_label="Predicted Surface Energy / meV/Ų", + y_label="Reference Surface Energy / meV/Ų", hoverdata={ "System": get_system_names(), }, ) def slab_energies() -> dict[str, list]: """ - Get energies for all slabs systems. + Get surface energies for all slabs systems. Returns ------- @@ -88,30 +88,37 @@ def slab_energies() -> dict[str, list]: xyz_files = sorted(model_dir.glob("*.xyz")) if not xyz_files: continue - + model_mu = {} for xyz_file in xyz_files: name = xyz_file.name - if name.startswith('bulk') or name.startswith('gas_phase'): + if name.startswith("bulk") or name.startswith("gas_phase"): structs = read(xyz_file, index=":")[0] - model_mu[structs.get_chemical_symbols()[0]] = structs.get_potential_energy()/len(structs) + model_mu[structs.get_chemical_symbols()[0]] = ( + structs.get_potential_energy() / len(structs) + ) if not ref_stored: - ref_mu[structs.get_chemical_symbols()[0]] = structs.info['DFT_energy']/len(structs) - - + ref_mu[structs.get_chemical_symbols()[0]] = structs.info[ + "DFT_energy" + ] / len(structs) for xyz_file in xyz_files: name = xyz_file.name - if not (name.startswith('bulk') or name.startswith('gas_phase')): + if not (name.startswith("bulk") or name.startswith("gas_phase")): structs = read(xyz_file, index=":")[0] system = structs.info["system"] symbols = structs.get_chemical_symbols() cell = structs.cell - A = np.linalg.norm(np.cross(cell[0], cell[1])) - - results[model_name].append((structs.get_potential_energy()-np.sum([model_mu[s] for s in symbols]))*1000/A) - + area = np.linalg.norm(np.cross(cell[0], cell[1])) + results[model_name].append( + ( + structs.get_potential_energy() + - np.sum([model_mu[s] for s in symbols]) + ) + * 1000 + / area + ) # Copy individual structure files to app data directory structs_dir = OUT_PATH / model_name @@ -120,22 +127,24 @@ def slab_energies() -> dict[str, list]: # Store reference energies (only once) if not ref_stored: - results["ref"].append((structs.info["DFT_energy"]-np.sum([ref_mu[s] for s in symbols]))*1000/A) + results["ref"].append( + ( + structs.info["DFT_energy"] + - np.sum([ref_mu[s] for s in symbols]) + ) + * 1000 + / area + ) ref_stored = True return results - - - - - @pytest.fixture def slab_positions() -> dict[str, list]: """ - Get energies for all slabs systems. + Get positions for all slabs systems. Returns ------- @@ -157,14 +166,12 @@ def slab_positions() -> dict[str, list]: for xyz_file in xyz_files: name = xyz_file.name - if not (name.startswith('bulk') or name.startswith('gas_phase')): + if not (name.startswith("bulk") or name.startswith("gas_phase")): structs = read(xyz_file, index=":")[0] - z_min = np.min(structs.positions[:,2]) - moving = structs.positions[:,2]>z_min+0.1 + z_min = np.min(structs.positions[:, 2]) + moving = structs.positions[:, 2] > z_min + 0.1 results[model_name].append(structs.positions[moving]) - - # Store reference energies (only once) if not ref_stored: results["ref"].append(structs.arrays["DFT_positions"][moving]) @@ -181,8 +188,8 @@ def ranking_error(slab_energies) -> dict[str, float]: Parameters ---------- - relative_energies - Dictionary of reference and predicted relative energies. + slab_energies + Dictionary of reference and predicted surface energies. Returns ------- @@ -218,17 +225,15 @@ def ranking_error(slab_energies) -> dict[str, float]: return results - - @pytest.fixture def metal_surfaces_errors(slab_energies) -> dict[str, float]: """ - Get mean absolute error for lattice energies. + Get mean absolute error for surface energies. Parameters ---------- - lattice_energies - Dictionary of reference and predicted lattice energies. + slab_energies + Dictionary of reference and predicted surface energies. Returns ------- @@ -238,24 +243,21 @@ def metal_surfaces_errors(slab_energies) -> dict[str, float]: results = {} for model_name in MODELS: if slab_energies[model_name]: - results[model_name] = mae( - slab_energies["ref"], slab_energies[model_name] - ) + results[model_name] = mae(slab_energies["ref"], slab_energies[model_name]) else: results[model_name] = None return results - @pytest.fixture def metal_position_errors(slab_positions) -> dict[str, float]: """ - Get mean absolute error for lattice energies. + Get mean absolute error for positions. Parameters ---------- - lattice_energies - Dictionary of reference and predicted lattice energies. + slab_positions + Dictionary of reference and predicted postitons. Returns ------- @@ -265,19 +267,18 @@ def metal_position_errors(slab_positions) -> dict[str, float]: results = {} for model_name in MODELS: if slab_positions[model_name]: - results[model_name] = ( - np.mean( - np.linalg.norm( - np.concatenate(slab_positions["ref"]) - - np.concatenate(slab_positions[model_name]), - axis=1, - ) + results[model_name] = np.mean( + np.linalg.norm( + np.concatenate(slab_positions["ref"]) + - np.concatenate(slab_positions[model_name]), + axis=1, ) ) else: results[model_name] = None return results + @pytest.fixture @build_table( filename=OUT_PATH / "metal_surfaces_metrics_table.json", @@ -285,14 +286,22 @@ def metal_position_errors(slab_positions) -> dict[str, float]: thresholds=DEFAULT_THRESHOLDS, mlip_name_map=None, ) -def metrics(metal_surfaces_errors: dict[str, float], metal_position_errors: dict[str, float], ranking_error: dict[str, float]) -> dict[str, dict]: +def metrics( + metal_surfaces_errors: dict[str, float], + metal_position_errors: dict[str, float], + ranking_error: dict[str, float], +) -> dict[str, dict]: """ - Get all metal surface metrics. + Get all metal surface reconstructions metrics. Parameters ---------- metal_surfaces_errors - Mean absolute errors for all systems. + Mean absolute errors for all surface energies. + metal_position_errors + Mean absolute errors for all positions. + ranking_error + Mean ranking error for all systems. Returns ------- @@ -305,9 +314,10 @@ def metrics(metal_surfaces_errors: dict[str, float], metal_position_errors: dict "Ranking Error": ranking_error, } + def test_metal_surfaces(metrics: dict[str, dict]) -> None: """ - Run metal surface test. + Run metal surface reconstructions test. Parameters ---------- diff --git a/ml_peg/analysis/surfaces/metal_surface_reconstructions/metrics.yml b/ml_peg/analysis/surfaces/metal_surface_reconstructions/metrics.yml index 6bc9dc4ff..453dc8a47 100644 --- a/ml_peg/analysis/surfaces/metal_surface_reconstructions/metrics.yml +++ b/ml_peg/analysis/surfaces/metal_surface_reconstructions/metrics.yml @@ -16,4 +16,4 @@ metrics: bad: 1.0 unit: null tooltip: "Error in ranking stability across neighboring triplets" - level_of_theory: PBE \ No newline at end of file + level_of_theory: PBE diff --git a/ml_peg/app/surfaces/metal_surface_reconstructions/app_metal_surface_reconstructions.py b/ml_peg/app/surfaces/metal_surface_reconstructions/app_metal_surface_reconstructions.py index 58162a487..b82d37c8b 100644 --- a/ml_peg/app/surfaces/metal_surface_reconstructions/app_metal_surface_reconstructions.py +++ b/ml_peg/app/surfaces/metal_surface_reconstructions/app_metal_surface_reconstructions.py @@ -1,10 +1,7 @@ - - """Run Metal surface reconstructions app.""" from __future__ import annotations -from dash import Dash from dash.html import Div from ml_peg.app import APP_ROOT @@ -26,8 +23,7 @@ DATA_PATH = APP_ROOT / "data" / "surfaces" / "metal_surfaces" - -class Metal_surface_reconstructions(BaseApp): +class MetalSurfaceApp(BaseApp): """Metal surface reconstructions benchmark app layout and callbacks.""" def register_callbacks(self) -> None: @@ -49,7 +45,6 @@ def register_callbacks(self) -> None: plot_id=f"{BENCHMARK_NAME}-figure-placeholder", column_to_plot={"MAE": scatter, "Displacement": scatter}, ) - struct_from_scatter( scatter_id=f"{BENCHMARK_NAME}-figure", @@ -59,17 +54,16 @@ def register_callbacks(self) -> None: ) - -def get_app() -> Metal_surface_reconstructions: +def get_app() -> MetalSurfaceApp: """ Get Metal surface reconstructions benchmark app layout and callback registration. Returns ------- - Metal surface reconstructions App + MetalSurfaceApp Benchmark layout and callback registration. """ - return Metal_surface_reconstructions( + return MetalSurfaceApp( name=BENCHMARK_NAME, description="Energies for two surface reconstuctions.", docs_url=DOCS_URL, @@ -79,4 +73,3 @@ def get_app() -> Metal_surface_reconstructions: Div(id=f"{BENCHMARK_NAME}-struct-placeholder"), ], ) - diff --git a/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py b/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py index b148515e3..177cee45b 100644 --- a/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py +++ b/ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py @@ -1,17 +1,14 @@ - -"""Run calculations for metal surface tests.""" +"""Run calculations for metal surface reconstructions tests.""" from __future__ import annotations -from copy import copy from pathlib import Path from typing import Any from ase import units +from ase.constraints import FixAtoms from ase.io import read, write from ase.optimize import BFGS -from ase.constraints import FixAtoms - import numpy as np import pytest @@ -27,6 +24,7 @@ # Unit conversion EV_TO_KJ_PER_MOL = units.mol / units.kJ + @pytest.mark.parametrize("mlip", MODELS.items()) def test_lattice_energy(mlip: tuple[str, Any]) -> None: """ @@ -40,18 +38,15 @@ def test_lattice_energy(mlip: tuple[str, Any]) -> None: model_name, model = mlip calc = model.get_calculator() - # Download metal_surface_reconstructions dataset surface_configurations = ( - download_s3_data( - key="inputs/surfaces/metal_surface_reconstructions/metal_surface_reconstructions.zip", - filename="metal_surface_reconstructions.zip", - ) - / "metal_surface_reconstructions" + download_s3_data( + key="inputs/surfaces/metal_surface_reconstructions/metal_surface_reconstructions.zip", + filename="metal_surface_reconstructions.zip", + ) + / "metal_surface_reconstructions" ) - - with open(surface_configurations / "list") as f: systems = f.read().splitlines() @@ -59,18 +54,20 @@ def test_lattice_energy(mlip: tuple[str, Any]) -> None: slab = read(surface_configurations / f"{system}.xyz") slab.info["system"] = system slab.calc = calc - - if not (system.startswith('gas_phase') and system.startswith('bulk')): - z_min = np.min(slab.positions[:,2]) - c = FixAtoms(indices=[at.index for at in slab if at.position[2] < (z_min+0.1)]) + + if not (system.startswith("gas_phase") and system.startswith("bulk")): + z_min = np.min(slab.positions[:, 2]) + c = FixAtoms( + indices=[at.index for at in slab if at.position[2] < (z_min + 0.1)] + ) slab.set_constraint(c) - if system.startswith('gas_phase'): + if system.startswith("gas_phase"): opt = BFGS(slab) opt.run(fmax=0.01) - elif not system.startswith('bulk'): + elif not system.startswith("bulk"): opt = BFGS(slab) - opt.run(fmax=0.05,steps=500) + opt.run(fmax=0.05, steps=500) slab.get_potential_energy()