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) | 10.954 | 12.542 | 18.252 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.825 | 12.515 | 17.491 | 90.00 | 90.00 | 90.00 | -1702.090 eV | 0.93% | Download CIF |
| MACE-OFF | P212121 (19) | 10.796 | 12.267 | 17.829 | 90.00 | 90.00 | 90.00 | -175233.711 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 10.951 | 12.537 | 18.238 | 90.00 | 90.00 | 90.00 | -1694.848 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.958 | 12.566 | 17.361 | 90.00 | 90.00 | 90.00 | -1701.846 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.840 | 12.576 | 17.337 | 90.00 | 90.00 | 90.00 | -175233.653 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.944 | 12.778 | 17.796 | 90.00 | 90.00 | 90.00 | -1694.642 eV | 0.75% | 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.