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) | 9.032 | 12.313 | 17.061 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 8.983 | 12.297 | 17.057 | 90.00 | 90.00 | 90.00 | -1213.743 eV | 0.12% | Download CIF |
| MACE-OFF | P212121 (19) | 8.701 | 12.193 | 16.866 | 90.00 | 90.00 | 90.00 | -160743.500 kJ/mol | 0.96% | Download CIF |
| UMA | P212121 (19) | 9.008 | 12.409 | 17.315 | 90.00 | 90.00 | 90.00 | -1208.821 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.777 | 11.118 | 17.628 | 90.00 | 90.00 | 90.00 | -1212.864 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.829 | 11.945 | 16.638 | 90.00 | 90.00 | 90.00 | -160743.481 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.034 | 12.272 | 16.941 | 90.00 | 90.00 | 90.00 | -1208.685 eV | 0.17% | 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.