Chemical compositions (e.g. ['TiO2', 'LiMnO4'])
. Must be at least 0.
Multiplies the composition formula unit (e.g. TiO2 with factor=2 → Ti2O4). Must be between 1 and 10.
Candidates generated per composition. Must be between 1 and 32.
CSP checkpoint. mp20 supports ≤20 atoms; mpts52 supports ≤52 atoms.
. Must be between 50 and 600.
Predict crystal structures for given compositions. Atom types are held fixed; the model samples coordinates and lattice.
Part of service
Crystalite
Execution
Usage