Clivia117/Dataset

Data for "Phonon transport in defect-laden bilayer Janus PtSTe using neural-network force fields".

Data for "Phonon transport in defect-laden bilayer Janus PtSTe using neural-network force fields".

contents:

• dataset.zip: dataset for training and validation in NNFF, calculated by first pricinple calculation.
• model_params_plain_ensemble_defects.pkl: trained model of NNFF with saving full parameters.

The code of committee NNFF used in this paper can be found in [Zenodo]{https://zenodo.org/records/10417653}.