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 | Pca21 (29) | 19.170 | 5.957 | 7.761 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 18.389 | 6.105 | 7.481 | 90.00 | 90.00 | 90.00 | -617.147 eV | 1.70% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.894 | 5.946 | 7.705 | 90.00 | 90.00 | 90.00 | -78527.106 kJ/mol | 0.39% | Download CIF |
| UMA Best | Pca21 (29) | 19.178 | 5.960 | 7.764 | 90.00 | 90.00 | 90.00 | -615.567 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 18.449 | 6.095 | 7.403 | 90.00 | 90.00 | 90.00 | -617.091 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 18.746 | 6.035 | 7.573 | 90.00 | 90.00 | 90.00 | -78527.107 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | Pca21 (29) | 18.976 | 6.253 | 7.464 | 90.00 | 90.00 | 90.00 | -615.461 eV | 1.63% | 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.