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MaurerGroup

13 followers
Coventry, UK
http://warwick.ac.uk/maurergroup

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SchNet-vdW SchNet-vdW Public

ASE interface to perform dispersion-inclusive geometry optimizations with SchNet interatomic potentials

Python 4 2
dfttoolkit dfttoolkit Public

Python routines for pre- and post-processing DFT calculations

Python 5
deltascf-aims deltascf-aims Public

An application to automate core level spectroscopy simulations in FHI-aims

Python 6 1

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Showing 10 of 33 repositories

maurergroup.github.io Public

maurergroup/maurergroup.github.io’s past year of commit activity

0 1 0 1 Updated Dec 23, 2025
deltascf-aims Public
An application to automate core level spectroscopy simulations in FHI-aims

maurergroup/deltascf-aims’s past year of commit activity

Python 6 GPL-3.0 1 9 1 Updated Dec 18, 2025
LightMatter.jl Public
A package to simulate the electronic and temperature effects of light illumination on a metal.

maurergroup/LightMatter.jl’s past year of commit activity

Julia 2 MIT 0 0 4 Updated Dec 17, 2025
dfttoolkit Public
Python routines for pre- and post-processing DFT calculations

maurergroup/dfttoolkit’s past year of commit activity

Python 5 GPL-3.0 0 11 6 Updated Dec 15, 2025
Quoll.jl Public
Quantum Operator Learning Library

maurergroup/Quoll.jl’s past year of commit activity

Julia 0 MIT 0 0 0 Updated Dec 10, 2025
ACEfriction.jl Public Forked from ACEsuit/ACEfriction.jl
Machine Learning Friction Tensors with ACE

maurergroup/ACEfriction.jl’s past year of commit activity

Julia 0 MIT 3 0 0 Updated Oct 30, 2025
MACE-H Public
Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages

maurergroup/MACE-H’s past year of commit activity

Jupyter Notebook 25 MIT 4 0 0 Updated Oct 13, 2025
GSchNetTools Public
Analysis tools for ASE databases generated by G-SchNet

maurergroup/GSchNetTools’s past year of commit activity

Python 0 MIT 0 0 0 Updated Mar 19, 2025
PX919 Public
Interactive Jupyter notebooks on topics of computational chemistry

maurergroup/PX919’s past year of commit activity

Jupyter Notebook 6 1 0 0 Updated Jan 24, 2025
core-level-spec-tools Public
A tool suite to assist in the automation of simulating core-level XPS and NEXAFS spectra for molecule-metal interfaces.

maurergroup/core-level-spec-tools’s past year of commit activity

Python 1 1 0 0 Updated Jun 28, 2024

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