Table 3 Keys corresponding to “calc_quality_summary” in the LOBSTER lightweight data JSON file.
From: A Quantum-Chemical Bonding Database for Solid-State Materials
Root keys | Datatype | Description |
|---|---|---|
minimal_basis | bool | Bool indicating if the LOBSTER calculation used a minimal basis for projection |
charge_spilling | dict | Contains the absolute charge spilling value |
band_overlaps | dict | Dict summarizing important information from the “bandOverlaps.lobster” file to evaluate the quality of the projection, namely whether the file is generated during projection (i.e., larger deviations exist), the maximum deviation observed, percent of k-points above the threshold set in pymatgen parser (during data generation the value was set to 0.1) |
dos_comparisons | dict | Dict with Tanimoto index values obtained from comparing VASP and LOBSTER projected DOS fingerprints |
