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) | 33.438 | 6.450 | 7.614 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 33.448 | 6.185 | 7.542 | 90.00 | 90.00 | 90.00 | -1114.091 eV | 0.85% | Download CIF |
| MACE-OFF | Pca21 (29) | 32.380 | 6.443 | 7.642 | 90.00 | 90.00 | 90.00 | -134277.105 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pca21 (29) | 33.495 | 6.460 | 7.628 | 90.00 | 90.00 | 90.00 | -1112.402 eV | 0.09% | Download CIF |
| GAFF+MACE | Pca21 (29) | 33.607 | 6.261 | 7.240 | 90.00 | 90.00 | 90.00 | -1114.169 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 32.775 | 6.566 | 7.422 | 90.00 | 90.00 | 90.00 | -134276.995 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pca21 (29) | 33.884 | 6.578 | 7.433 | 90.00 | 90.00 | 90.00 | -1112.262 eV | 0.95% | 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.