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) | 9.236 | 12.180 | 17.941 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.928 | 11.823 | 17.612 | 90.00 | 90.00 | 90.00 | -1305.623 eV | 1.35% | Download CIF |
| MACE-OFF | P212121 (19) | 9.026 | 12.072 | 17.321 | 90.00 | 90.00 | 90.00 | -137044.834 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 9.204 | 12.166 | 17.788 | 90.00 | 90.00 | 90.00 | -1299.330 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.934 | 11.761 | 17.412 | 90.00 | 90.00 | 90.00 | -1305.504 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.870 | 11.661 | 17.381 | 90.00 | 90.00 | 90.00 | -137044.846 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.066 | 11.784 | 17.876 | 90.00 | 90.00 | 90.00 | -1299.257 eV | 0.91% | 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.