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) | 9.185 | 18.833 | 9.806 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.033 | 18.450 | 9.641 | 90.00 | 90.00 | 90.00 | -1047.002 eV | 0.90% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.222 | 18.230 | 9.712 | 90.00 | 90.00 | 90.00 | -200631.028 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pca21 (29) | 9.345 | 19.021 | 9.911 | 90.00 | 90.00 | 90.00 | -1040.624 eV | 0.64% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.851 | 18.708 | 9.571 | 90.00 | 90.00 | 90.00 | -1047.008 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.275 | 18.142 | 9.705 | 90.00 | 90.00 | 90.00 | -200631.027 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.137 | 19.722 | 9.725 | 90.00 | 90.00 | 90.00 | -1040.403 eV | 1.01% | 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.