mean_epoch 1022.86 median_epoch 901.0 mean_energy_rmse 0.0008239920000000001 median_energy_rmse 0.000811595 mean_force_rmse 0.09958615799999998 median_force_rmse 0.099188355 nfailed 0 code Pyamff code_version 8037eb98 date 09 Dec 2022 contributor Henkelman Group code_file pyamff-8037eb98.tgz