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) | 6.753 | 12.399 | 28.324 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.704 | 12.216 | 27.799 | 90.00 | 90.00 | 90.00 | -1704.928 eV | 0.68% | Download CIF |
| MACE-OFF | P212121 (19) | 6.594 | 11.978 | 28.210 | 90.00 | 90.00 | 90.00 | -161426.433 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 6.730 | 12.339 | 28.307 | 90.00 | 90.00 | 90.00 | -1695.313 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.639 | 12.042 | 27.970 | 90.00 | 90.00 | 90.00 | -1704.927 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.525 | 11.823 | 28.612 | 90.00 | 90.00 | 90.00 | -161426.480 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.645 | 12.134 | 28.756 | 90.00 | 90.00 | 90.00 | -1695.260 eV | 0.88% | 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.