. Must be at least 0.
How many novel structures to generate. Must be between 1 and 64.
If set, every sample uses this many atoms (1–20). Otherwise uses nmax=20.. Must be between 1 and 20.
Optional whitelist of element symbols or atomic numbers (e.g. ['Fe', 'Co', 'Ni']). Restricts decoded atom types.
EDM sampler steps. More steps are slower but can improve quality.. Must be between 20 and 400.
Generate novel crystal structures by sampling atom types, fractional coordinates, and lattice parameters. Optionally restrict elements.
Part of service
Crystalite
Execution
Usage