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) | 11.130 | 11.227 | 15.705 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.516 | 10.652 | 15.860 | 90.00 | 90.00 | 90.00 | -1218.829 eV | 1.94% | Download CIF |
| MACE-OFF | P212121 (19) | 10.921 | 11.187 | 15.559 | 90.00 | 90.00 | 90.00 | -236557.450 kJ/mol | 0.53% | Download CIF |
| UMA Best | P212121 (19) | 11.194 | 11.287 | 15.804 | 90.00 | 90.00 | 90.00 | -1208.443 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.750 | 10.766 | 15.248 | 90.00 | 90.00 | 90.00 | -1218.562 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.008 | 11.446 | 15.212 | 90.00 | 90.00 | 90.00 | -236557.433 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.304 | 11.341 | 15.649 | 90.00 | 90.00 | 90.00 | -1208.441 eV | 0.49% | 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.