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) | 5.588 | 8.035 | 25.971 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.463 | 7.979 | 25.719 | 90.00 | 90.00 | 90.00 | -810.438 eV | 0.65% | Download CIF |
| MACE-OFF | P212121 (19) | 5.490 | 8.042 | 24.421 | 90.00 | 90.00 | 90.00 | -71084.596 kJ/mol | 1.30% | Download CIF |
| UMA Best | P212121 (19) | 5.587 | 8.038 | 25.973 | 90.00 | 90.00 | 90.00 | -807.576 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.638 | 7.953 | 24.840 | 90.00 | 90.00 | 90.00 | -810.192 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.650 | 7.894 | 24.076 | 90.00 | 90.00 | 90.00 | -71084.562 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.814 | 8.030 | 24.853 | 90.00 | 90.00 | 90.00 | -807.406 eV | 1.40% | 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.