This repository contains the data and code for the active learning searching in the paper "Atomic Design of Alkyne Semi-Hydrogenation Catalysts via Active Learning".
All Ni-based alloy within the scope of this study are listed in this directory. The entire searching space of alloy surfaces are listed in this directory.
The DFT calculated surface in round 1 are listed in this directory. The DFT calculated surface in round 2 are listed in this directory.
The model prediction and recommendation in round 1 are provided in here. The model prediction and recommendation in round 2 are provided in here.
The model used in this work is provided in here, and trained via this script. The trained model for round 1 and round 2 are also provided. The model prediction can be obtained via this script.