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mlp-train's Introduction

mlp-train

General machine learnt potential (MLP) training for molecular systems

Install

./install.sh

Machine learning potentials can be installed directly from scripts/.

Notes

  • 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

Citation

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.}
}

mlp-train's People

Contributors

t-young31 avatar vitartas avatar tristan-j-wood avatar juraskov avatar

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