Table 1 Description of each tag associated with the datapoints in the Em dataset.
S.No | Tags | Description |
|---|---|---|
1 | jid | Unique JSON ID |
2 | structure_ini | Initial configuration of the migration path |
3 | structure_fin | Final configuration of the migration path |
4 | target | Reported Em |
5 | formula | Chemical composition |
6 | crystal_class | The crystal class |
7 | sys_name | A unique system name |
8 | space_group | Space group |
9 | XC | XC functional used for the NEB calculation in literature |
10 | bibtex | Citation of the research article in ‘bibtex’ format |
11 | calc_metadata | Dictionary containing DFT calculation details with four keys: SOFTWARE_INFO (software and version), PP_INFO (pseudopotential and valence electrons detail), NEB_CONVERGENCE (NEB thresholds), RELAX_CONVERGENCE (structure relaxation thresholds), and OTHER_DETAILS_SPECIFIED (notes on energy cutoff, k-points, U parameters, and spacing between the periodic images). |
