diff --git a/README.md b/README.md index 753f144..3d602d6 100644 --- a/README.md +++ b/README.md @@ -2,22 +2,38 @@ [![ZnTrack](https://img.shields.io/badge/Powered%20by-ZnTrack-%23007CB0)](https://zntrack.readthedocs.io/en/latest/) [![zincware](https://img.shields.io/badge/Powered%20by-zincware-darkcyan)](https://github.com/zincware) -# Structure Database Repository +# 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. -This repository contains simulation data that can be loaded via [ZnTrack](https://zntrack.readthedocs.io). -In addition to [ZnTrack](https://zntrack.readthedocs.io) an [IPSuite](https://github.com/zincware/IPSuite) installation and [DVC-S3](https://dvc.org/doc/command-reference/remote/add) support are also required. +To use this repository make sure, you've installed the correct versions of [IPSuite](https://github.com/zincware/IPSuite), [apax](https://github.com/apax-hub/apax), [MACE](https://github.com/ACEsuit/mace) and [NequIP](https://github.com/mir-group/nequip). +Furthermore, to access the data you need to `pip install dvc-s3`. +To get started, clone this repository: ```bash -pip install ipsuite zntrack dvc[s3] +git clone https://github.com/IPSProjects/DMSO +cd DMSO ``` -The following example provides a list of [ase.Atoms](https://wiki.fysik.dtu.dk/ase/ase/atoms.html) that were generated during geometry optimization of water using [CP2K](https://www.cp2k.org/). -For more information have a look at the branch: https://github.com/IPSProjects/SDR/tree/water +## apax +```bash +git checkout apax +dvc pull -j 1 +``` + +## MACE +```bash +git checkout mace +dvc pull -j 1 +``` -```python -import zntrack -import ase +## MACE (small) +```bash +git checkout mace_small +dvc pull -j 1 +``` -node = zntrack.from_rev("H2O-x10", remote="https://github.com/IPSProjects/SDR", rev="water") -node.atoms: list[ase.Atoms] +## NequIP +```bash +git checkout nequip +dvc pull -j 1 ```