General machine learnt potential (MLP) training for molecular systems
./install.sh
Machine learning potentials can be installed directly from scripts/.
- Units are: distance (Å), energy (eV), force (eV Å-1), time (fs)
- Training using molecular mechanics (MM) is not supported as we've not found it to be efficient
If mlptrain is used in a publication please consider citing the paper:
@article{MLPTraining2022,
doi = {10.1039/D2CP02978B},
url = {https://doi.org/10.1039/D2CP02978B},
year = {2022},
publisher = {The Royal Society of Chemistry},
author = {Young, Tom and Johnston-Wood, Tristan and Zhang, Hanwen and Duarte, Fernanda},
title = {Reaction dynamics of Diels-Alder reactions from machine learned potentials},
journal = {Phys. Chem. Chem. Phys.}
}