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) | 15.097 | 7.546 | 14.432 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.742 | 7.332 | 13.950 | 90.00 | 90.00 | 90.00 | -1052.168 eV | 1.42% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.050 | 7.224 | 14.576 | 90.00 | 90.00 | 90.00 | -195501.368 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pca21 (29) | 15.305 | 7.622 | 14.594 | 90.00 | 90.00 | 90.00 | -1046.696 eV | 0.58% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.258 | 7.398 | 13.993 | 90.00 | 90.00 | 90.00 | -1051.776 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.740 | 7.427 | 14.684 | 90.00 | 90.00 | 90.00 | -195500.192 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.916 | 7.644 | 14.693 | 90.00 | 90.00 | 90.00 | -1046.589 eV | 0.72% | 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.