Signature | |||
|---|---|---|---|
file.cif→JSON.cif | $0.0003/ s | ||
file.cif→file.json | $0.0003/ s | ||
file.cif→file | $0.0003/ s | ||
file.cif→JSON | $0.0006/ s | ||
file.cif→3× file | $0.0003/ s | ||
file.cif→file.cube | $0.0003/ s | ||
file.cif→2× file | $0.0012/ s | ||
file.cif→2× file | $0.0006/ s | ||
file.cif→file.dos | $0.0003/ s | ||
file.cif→JSON | $0.0003/ s | ||
JSON→JSON | Public | ||
file.cif→2× file | $0.0003/ s | ||
file.cif→file.dos | $0.0003/ s | ||
file.cif→JSON | $0.0003/ s |
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
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