mean_epoch 1708.8 median_epoch 1597.0 mean_energy_rmse 0.0008996777999999999 median_energy_rmse 0.0008999850000000001 mean_force_rmse 0.1053114 median_force_rmse 0.1043425 nfailed 0 code Pyamff code_version 8037eb98 date 09 Dec 2022 contributor Henkelman Group code_file pyamff-8037eb98.tgz