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) | 26.189 | 7.292 | 16.180 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 25.859 | 7.269 | 15.932 | 90.00 | 90.00 | 90.00 | -2101.617 eV | 0.52% | Download CIF |
| MACE-OFF | Pca21 (29) | 25.833 | 7.229 | 16.102 | 90.00 | 90.00 | 90.00 | -261674.886 kJ/mol | 0.45% | Download CIF |
| UMA Best | Pca21 (29) | 26.193 | 7.293 | 16.183 | 90.00 | 90.00 | 90.00 | -2091.299 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 25.277 | 7.286 | 16.249 | 90.00 | 90.00 | 90.00 | -2101.262 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 25.610 | 7.232 | 16.308 | 90.00 | 90.00 | 90.00 | -261674.722 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | Pca21 (29) | 25.803 | 7.394 | 16.470 | 90.00 | 90.00 | 90.00 | -2090.995 eV | 0.78% | 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.