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) | 9.982 | 22.364 | 8.415 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.994 | 22.307 | 7.756 | 90.00 | 90.00 | 90.00 | -1230.990 eV | 1.37% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.877 | 22.071 | 7.967 | 90.00 | 90.00 | 90.00 | -129126.808 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pca21 (29) | 9.845 | 22.459 | 8.390 | 90.00 | 90.00 | 90.00 | -1230.233 eV | 0.35% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.725 | 22.331 | 7.961 | 90.00 | 90.00 | 90.00 | -1230.560 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.585 | 22.250 | 8.139 | 90.00 | 90.00 | 90.00 | -129126.335 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.722 | 22.320 | 8.446 | 90.00 | 90.00 | 90.00 | -1230.015 eV | 0.53% | 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.