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OMatG API
Sample raw, unrelaxed structures and return the CIFs inline. 'unconditional' runs de novo generation (4-20 atoms per cell); 'formula' runs CSP, cycling through the formula units that fit in 20 atoms; 'chemical_system' runs CSP on one formula per sample, drawn from the system's stoichiometries.
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Philipp Höllmer et al. · Forty-second International Conference on Machine Learning · 2025
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