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) | 23.796 | 4.605 | 15.858 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 22.616 | 4.598 | 15.993 | 90.00 | 90.00 | 90.00 | -1160.300 eV | 1.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 23.412 | 4.376 | 15.617 | 90.00 | 90.00 | 90.00 | -128890.576 kJ/mol | 1.35% | Download CIF |
| UMA Best | Pca21 (29) | 23.845 | 4.520 | 15.938 | 90.00 | 90.00 | 90.00 | -1158.357 eV | 0.43% | Download CIF |
| GAFF+MACE | Pca21 (29) | 23.182 | 5.360 | 14.632 | 90.00 | 90.00 | 90.00 | -1158.393 eV | 4.45% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 23.439 | 5.173 | 14.400 | 90.00 | 90.00 | 90.00 | -128889.217 kJ/mol | 3.84% | Download CIF |
| GAFF+UMA | Pca21 (29) | 23.556 | 5.049 | 15.313 | 90.00 | 90.00 | 90.00 | -1157.279 eV | 2.35% | 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.