MLPY is a Molecular Dynamics, Crystal Structure Search and Phonon calculations Library with Fair-Chem machine learning poteintial
- Geometry optimization
- Molecular dynamics
- Phonon calculations
- Search for Crystal structure
- Future
- NEB calculations
see test/
conda create -n mlplib_env python=3.9
conda activate mlplib_env
git clone https://github.com/nkitamuraQC/mlplib.git
cd mlplib
pip install -e .
pip install -r requirements.txt