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) | 17.571 | 6.439 | 13.152 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 20.406 | 6.423 | 11.242 | 90.00 | 90.00 | 90.00 | -1070.536 eV | 5.15% | Download CIF |
| MACE-OFF | Pca21 (29) | 17.607 | 6.243 | 12.921 | 90.00 | 90.00 | 90.00 | -119208.269 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pca21 (29) | 17.575 | 6.441 | 13.154 | 90.00 | 90.00 | 90.00 | -1065.014 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.568 | 6.581 | 10.962 | 90.00 | 90.00 | 90.00 | -1070.328 eV | 5.98% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 20.133 | 6.575 | 10.866 | 90.00 | 90.00 | 90.00 | -119208.107 kJ/mol | 5.68% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.550 | 6.606 | 11.097 | 90.00 | 90.00 | 90.00 | -1064.740 eV | 5.86% | 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.