Training, validation, and testing datasets for the publication "The discrepancies, the extrapolability, and the interpolability of machine learning interatomic potentials on simulating atomic dynamics"
Each directory contains:
- The compressed structural data (in VASP POSCAR format with .zip file)
- The corresponding energies, forces, distances to nearest migrating atoms, and distances to nearest vacancies data (DATA.json)
- (Available only for testing datasets) the compressed structural data for vacancies (in VASP POSCAR format with .zip file)
DATA.json architecture:
|
|-- Forces
| |-- DFT_K4
| |-- DFT_K2 (testing sets only)
| |-- DFT_K1 (testing sets only)
|
|-- Energies
| |-- DFT_K4
| |-- DFT_K2 (testing sets only)
|
|-- Structures: [index].POSCAR.vasp
|
|-- r: distances to migrating atoms (testing sets only)
|
|-- r_v: distances to vacancies (testing sets only)
|
|-- Vacancies: [index]_vacancies.POSCAR.vasp
(identified vacancy sites)
(testing sets only)
If you use the datasets extensively, you may want to cite the following publication: