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) | 10.502 | 16.635 | 8.537 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 10.316 | 15.715 | 8.343 | 90.00 | 90.00 | 90.00 | -946.102 eV | 1.59% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.411 | 16.576 | 8.205 | 90.00 | 90.00 | 90.00 | -112009.217 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pca21 (29) | 10.491 | 16.584 | 8.372 | 90.00 | 90.00 | 90.00 | -940.691 eV | 0.39% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.284 | 15.628 | 8.461 | 90.00 | 90.00 | 90.00 | -946.119 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.395 | 15.994 | 8.416 | 90.00 | 90.00 | 90.00 | -112009.319 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.453 | 16.264 | 8.431 | 90.00 | 90.00 | 90.00 | -940.781 eV | 0.66% | 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.