HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.836 | 11.421 | 16.879 | 83.49 | 84.86 | 84.90 | - | - | Download CIF |
| MACE | P-1 (2) | 7.751 | 11.349 | 16.583 | 83.12 | 85.67 | 84.11 | -1000.700 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 7.782 | 11.304 | 16.764 | 83.41 | 85.53 | 84.36 | -112127.208 kJ/mol | 0.52% | Download CIF |
| UMA Best | P-1 (2) | 7.867 | 11.446 | 16.928 | 83.50 | 84.87 | 84.96 | -994.902 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.743 | 11.379 | 16.594 | 83.55 | 85.59 | 84.54 | -1000.705 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.757 | 11.315 | 16.699 | 83.65 | 84.93 | 84.39 | -112127.230 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.873 | 11.483 | 16.991 | 84.20 | 84.34 | 85.11 | -994.836 eV | 0.41% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.