Signature | ||||
|---|---|---|---|---|
file.cif→file.cif | Public | 25 | ||
file.cif→file.json | Public | 67 | ||
file.cif→JSON | Public | 2 | ||
file.cif→JSON | Public | 92 | ||
file.cif→JSON | Public | 137 | ||
file.cif→2× file | Public | 2 | ||
file.cif→2× file | Public | 39 | ||
file.cif→file.json | Public | 4 | ||
file.cif→JSON | Public | 0 | ||
file.cif→JSON | Public | 2 |
Density-functional theory (DFT) calculations with ABACUS for crystal structures. Predict electronic structure (band gap, bands, density of states, charge density) and magnetic properties (moments, anisotropy) from a CIF, and optionally DFT-relax ions + cell before property evaluation. Useful for screening materials, comparing candidates, and understanding structure–property relationships.
Usage
370 calls