mean_epoch 1103.24 median_epoch 868.5 mean_energy_rmse 0.004438631199999999 median_energy_rmse 0.00439382 mean_force_rmse -1.0 median_force_rmse -1.0 nfailed 0 code Pyamff code_version 8037eb98 date 12 Dec 2022 contributor Henkelman Group code_file pyamff-8037eb98.tgz