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 | P21 (4) | 11.285 | 11.270 | 12.537 | 90.00 | 93.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.245 | 11.412 | 11.946 | 90.00 | 91.15 | 90.00 | -1089.053 eV | 1.25% | Download CIF |
| MACE-OFF | P21 (4) | 11.138 | 11.003 | 12.236 | 90.00 | 93.97 | 90.00 | -104682.292 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 11.286 | 11.273 | 12.537 | 90.00 | 93.25 | 90.00 | -1082.598 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 11.313 | 11.353 | 11.942 | 90.00 | 91.00 | 90.00 | -1089.051 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.242 | 10.981 | 12.116 | 90.00 | 93.92 | 90.00 | -104682.291 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 11.399 | 11.239 | 12.322 | 90.00 | 93.53 | 90.00 | -1082.546 eV | 0.53% | 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.