Materials science toolkit powered by machine learning interatomic potentials (MLIPs). Relax crystal structures, compute phonon band structures, simulate XRD, generate surface slabs and doped or defective structures, and score permanent-magnet candidates. Energy above the hull and novelty checks are in the Crystal DB service. Accepts CIF files as input.
Signature | |||
|---|---|---|---|
file.cif→file.cif | Public | ||
file.cif→JSON | Public | ||
file.cif→file.xy | Public | ||
file.cif→file.zip | Public | ||
file.cif→file.zip | Public | ||
file.cif→file.phonons | Public | ||
file.cif→file.mp4 | Public | ||
file.cif→post | Public | ||
file.cif→file.cif | Public |
Usage
8,035 calls