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) | 7.373 | 13.060 | 16.800 | 89.63 | 88.19 | 84.84 | - | - | Download CIF |
| MACE | P-1 (2) | 7.409 | 12.808 | 17.482 | 88.57 | 88.45 | 85.74 | -1050.267 eV | 1.28% | Download CIF |
| MACE-OFF | P-1 (2) | 7.477 | 13.123 | 16.668 | 88.69 | 86.90 | 85.10 | -180775.229 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 7.434 | 13.224 | 17.016 | 89.57 | 88.18 | 84.89 | -1046.134 eV | 0.57% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.427 | 12.928 | 17.646 | 91.40 | 90.58 | 90.02 | -1050.544 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.408 | 13.267 | 16.591 | 88.82 | 86.71 | 86.87 | -180775.136 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.371 | 13.382 | 16.949 | 89.68 | 87.60 | 86.33 | -1046.063 eV | 0.76% | 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.