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) | 9.202 | 18.892 | 9.787 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.037 | 18.454 | 9.627 | 90.00 | 90.00 | 90.00 | -1047.007 eV | 0.96% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.224 | 18.246 | 9.699 | 90.00 | 90.00 | 90.00 | -200631.030 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pca21 (29) | 9.306 | 19.092 | 9.869 | 90.00 | 90.00 | 90.00 | -1040.612 eV | 0.51% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.853 | 18.702 | 9.572 | 90.00 | 90.00 | 90.00 | -1047.008 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.274 | 18.143 | 9.705 | 90.00 | 90.00 | 90.00 | -200631.026 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.123 | 19.747 | 9.718 | 90.00 | 90.00 | 90.00 | -1040.397 eV | 1.02% | 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.