Collaboration on Machine Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly

This repository contains the workflows for machine learned potentials for DMSO.

To use this repository make sure, you've installed the correct versions of IPSuite, apax, MACE and NequIP. Furthermore, to access the data you need to pip install dvc-s3.

To get started, clone this repository:

git clone https://github.com/IPSProjects/DMSO
cd DMSO

apax

git checkout apax
dvc pull -j 1

MACE

git checkout mace
dvc pull -j 1

MACE (small)

git checkout mace_small
dvc pull -j 1

NequIP

git checkout nequip
dvc pull -j 1