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) | 7.413 | 11.593 | 15.017 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.391 | 11.525 | 14.873 | 90.00 | 90.00 | 90.00 | -917.402 eV | 0.31% | Download CIF |
| MACE-OFF | P212121 (19) | 7.249 | 11.402 | 14.789 | 90.00 | 90.00 | 90.00 | -91599.188 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 7.446 | 11.610 | 14.938 | 90.00 | 90.00 | 90.00 | -913.323 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.070 | 11.638 | 13.601 | 90.00 | 90.00 | 90.00 | -917.638 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.812 | 11.652 | 13.921 | 90.00 | 90.00 | 90.00 | -91599.200 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.038 | 11.709 | 13.941 | 90.00 | 90.00 | 90.00 | -913.237 eV | 2.77% | 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.