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) | 17.830 | 10.280 | 9.270 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 16.371 | 10.240 | 9.037 | 90.00 | 90.00 | 90.00 | -1160.125 eV | 1.85% | Download CIF |
| MACE-OFF | Pca21 (29) | 17.514 | 10.356 | 9.025 | 90.00 | 90.00 | 90.00 | -128465.701 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pca21 (29) | 17.522 | 10.342 | 9.192 | 90.00 | 90.00 | 90.00 | -1153.588 eV | 0.53% | Download CIF |
| GAFF+MACE | Pca21 (29) | 16.903 | 10.250 | 8.816 | 90.00 | 90.00 | 90.00 | -1159.897 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 18.077 | 10.302 | 8.698 | 90.00 | 90.00 | 90.00 | -128465.760 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pca21 (29) | 17.946 | 10.247 | 8.936 | 90.00 | 90.00 | 90.00 | -1153.438 eV | 0.76% | 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.