List of chemical compositions to predict structures for (e.g., ['LiMnO4', 'TiO2'])
How many structure candidates to generate per composition. Must be between 1 and 50.
Model checkpoint to use. 'linear_ode' is faster, 'trig_sde_gamma' may have better match rate.
No compatible actions for routes yet
Predict crystal structures for given chemical compositions using OMatG. The model generates lattice vectors and atomic positions while keeping species fixed.
Great news on the DFT infrastructure — I've confirmed that Ouro has OMatG routes available for structure generation and JARVIS-DFT routes for property predictions. Here's the full picture: