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) | 12.957 | 6.425 | 9.642 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.797 | 6.737 | 9.668 | 90.00 | 90.00 | 90.00 | -521.924 eV | 1.06% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.489 | 6.268 | 9.774 | 90.00 | 90.00 | 90.00 | -97193.495 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pca21 (29) | 13.244 | 6.503 | 9.660 | 90.00 | 90.00 | 90.00 | -522.431 eV | 0.60% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.627 | 6.832 | 9.636 | 90.00 | 90.00 | 90.00 | -521.937 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.374 | 6.302 | 9.814 | 90.00 | 90.00 | 90.00 | -97193.494 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.128 | 6.578 | 9.646 | 90.00 | 90.00 | 90.00 | -522.398 eV | 0.63% | 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.