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) | 15.093 | 7.485 | 14.383 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.751 | 7.332 | 13.976 | 90.00 | 90.00 | 90.00 | -1052.157 eV | 1.19% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 15.121 | 7.264 | 14.604 | 90.00 | 90.00 | 90.00 | -195501.394 kJ/mol | 0.78% | Download CIF |
| UMA | Pca21 (29) | 15.377 | 7.598 | 14.627 | 90.00 | 90.00 | 90.00 | -1046.665 eV | 0.85% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.258 | 7.398 | 13.993 | 90.00 | 90.00 | 90.00 | -1051.776 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.740 | 7.427 | 14.684 | 90.00 | 90.00 | 90.00 | -195500.192 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.915 | 7.644 | 14.694 | 90.00 | 90.00 | 90.00 | -1046.587 eV | 0.91% | 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.