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 | P212121 (19) | 9.108 | 11.286 | 18.409 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.000 | 11.204 | 18.207 | 90.00 | 90.00 | 90.00 | -1258.850 eV | 0.50% | Download CIF |
| MACE-OFF | P212121 (19) | 8.919 | 10.986 | 18.053 | 90.00 | 90.00 | 90.00 | -135030.704 kJ/mol | 1.11% | Download CIF |
| UMA Best | P212121 (19) | 9.101 | 11.272 | 18.394 | 90.00 | 90.00 | 90.00 | -1253.456 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.892 | 11.215 | 18.119 | 90.00 | 90.00 | 90.00 | -1258.825 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.772 | 11.030 | 18.069 | 90.00 | 90.00 | 90.00 | -135030.669 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.908 | 11.166 | 18.496 | 90.00 | 90.00 | 90.00 | -1253.333 eV | 0.62% | 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.