data.zip
__MACOSX
._data
276 Bytes
data
._.DS_Store
120 Bytes
._1_phononDB-PBE-DFT_data
176 Bytes
._2_fine_tuning
176 Bytes
._LICENCE.md
275 Bytes
._README.md
275 Bytes
1_phononDB-PBE-DFT_data
._README.md
275 Bytes
._gruneisen_DFT_PBE_NAC-Gonze.json.gz
163 Bytes
._gruneisen_DFT_PBE_NAC-Wang.json.gz
163 Bytes
._gruneisen_DFT_PBE_noNAC.json.gz
163 Bytes
._kappas_phononDB_PBE_NAC-Gonze.json.gz
163 Bytes
._kappas_phononDB_PBE_NAC-Wang.json.gz
176 Bytes
._kappas_phononDB_PBE_noNAC.json.gz
176 Bytes
._phononDB-PBE-structures.extxyz
176 Bytes
2_fine_tuning
._.DS_Store
176 Bytes
._1_frame_output
176 Bytes
._20_frames_outputs
176 Bytes
._3_frames_outputs
176 Bytes
._README.md
176 Bytes
._dataset_train_1_frame.xyz
176 Bytes
._dataset_train_20_frames.xyz
176 Bytes
._dataset_train_3_frames.xyz
176 Bytes
._finetune_mace.py
176 Bytes
1_frame_output
._MACE_run-3_1_frame.log
176 Bytes
._MACE_run-3_epoch-10.model
176 Bytes
._MACE_run-3_epoch-100.model
176 Bytes
._MACE_run-3_epoch-1000.model
176 Bytes
._MACE_run-3_epoch-20.model
176 Bytes
._MACE_run-3_epoch-200.model
176 Bytes
._MACE_run-3_epoch-50.model
176 Bytes
._MACE_run-3_epoch-500.model
176 Bytes
20_frames_outputs
._.DS_Store
176 Bytes
._MACE_run-3_20_frames.log
176 Bytes
._MACE_run-3_epoch-10.model
176 Bytes
._MACE_run-3_epoch-100.model
176 Bytes
._MACE_run-3_epoch-1000.model
176 Bytes
._MACE_run-3_epoch-20.model
176 Bytes
._MACE_run-3_epoch-200.model
176 Bytes
._MACE_run-3_epoch-50.model
176 Bytes
._MACE_run-3_epoch-500.model
176 Bytes
3_frames_outputs
._.DS_Store
176 Bytes
._MACE_run-3_3_frames.log
176 Bytes
._MACE_run-3_epoch-10.model
176 Bytes
._MACE_run-3_epoch-100.model
176 Bytes
._MACE_run-3_epoch-1000.model
176 Bytes
._MACE_run-3_epoch-20.model
176 Bytes
._MACE_run-3_epoch-200.model
176 Bytes
._MACE_run-3_epoch-50.model
176 Bytes
._MACE_run-3_epoch-500.model
176 Bytes
data
.DS_Store
6.1 kB
1_phononDB-PBE-DFT_data
README.md
2.9 kB
gruneisen_DFT_PBE_NAC-Gonze.json.gz
5.3 MB
gruneisen_DFT_PBE_NAC-Wang.json.gz
5.3 MB
gruneisen_DFT_PBE_noNAC.json.gz
5.3 MB
kappas_phononDB_PBE_NAC-Gonze.json.gz
132.7 MB
kappas_phononDB_PBE_NAC-Wang.json.gz
131.7 MB
kappas_phononDB_PBE_noNAC.json.gz
131.5 MB
phononDB-PBE-structures.extxyz
74.9 kB
2_fine_tuning
.DS_Store
8.2 kB
1_frame_output
MACE_run-3_1_frame.log
237.6 kB
MACE_run-3_epoch-10.model
24.0 MB
MACE_run-3_epoch-100.model
24.0 MB
MACE_run-3_epoch-1000.model
24.0 MB
MACE_run-3_epoch-20.model
24.0 MB
MACE_run-3_epoch-200.model
24.0 MB
MACE_run-3_epoch-50.model
24.0 MB
MACE_run-3_epoch-500.model
24.0 MB
20_frames_outputs
.DS_Store
6.1 kB
MACE_run-3_20_frames.log
237.6 kB
MACE_run-3_epoch-10.model
24.0 MB
MACE_run-3_epoch-100.model
24.0 MB
MACE_run-3_epoch-1000.model
24.0 MB
MACE_run-3_epoch-20.model
24.0 MB
MACE_run-3_epoch-200.model
24.0 MB
MACE_run-3_epoch-50.model
24.0 MB
MACE_run-3_epoch-500.model
24.0 MB
3_frames_outputs
.DS_Store
6.1 kB
MACE_run-3_3_frames.log
236.1 kB
MACE_run-3_epoch-10.model
24.0 MB
MACE_run-3_epoch-100.model
24.0 MB
MACE_run-3_epoch-1000.model
24.0 MB
MACE_run-3_epoch-20.model
24.0 MB
MACE_run-3_epoch-200.model
24.0 MB
MACE_run-3_epoch-50.model
24.0 MB
MACE_run-3_epoch-500.model
24.0 MB
README.md
2.2 kB
dataset_train_1_frame.xyz
54.2 kB
dataset_train_20_frames.xyz
1.1 MB
dataset_train_3_frames.xyz
162.5 kB
finetune_mace.py
1.7 kB
LICENCE.md
16.4 kB
README.md
701 Bytes