Research data for "Intermediates of Forming Transition Metal Dichalcogenide Heterostructures Revealed by Machine Learning Simulations"

This dataset supports the paper "Intermediates of Forming Transition Metal Dichalcogenide Heterostructures Revealed by Machine Learning Simulations". 

Included Files:

• ocp_active.zip: Modified version of ocp (https://github.com/Open-Catalyst-Project/ocp) tailored for active learning applications.
• deployed.pth: MLP model.
• chemiscopy_run.py: Script integrating the chemiscopy and nequip modules, designed for dataset visualization.
• new_energy.py: Modified version of the nequip module, featuring a repulsive potential function.
• SI-data.extxyz: The datasets in extxyz format.

How to use the modified version of the nequip module:

To train this version of the potential function, it is recommended to use nequip<=0.5.6 (on Linux). The NequIP training files need to be updated as follows:

model_builders:
 - new_energy.EnergyModel                
 - StressForceOutput               
min_bond_len: 1.8

Then run:

export PYTHONPATH=${PYTHONPATH}:$PWD
nequip-train config.yml # Train the potential function
nequip-deploy build --train-dir nequipresultsdir build.pth # Deploy the trained model