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) | 24.383 | 5.820 | 7.443 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 23.924 | 5.786 | 7.320 | 90.00 | 90.00 | 90.00 | -701.203 eV | 0.69% | Download CIF |
| MACE-OFF | Pca21 (29) | 24.189 | 5.616 | 7.026 | 90.00 | 90.00 | 90.00 | -78773.898 kJ/mol | 1.65% | Download CIF |
| UMA Best | Pca21 (29) | 24.273 | 5.808 | 7.424 | 90.00 | 90.00 | 90.00 | -697.724 eV | 0.15% | Download CIF |
| GAFF+MACE | Pca21 (29) | 23.716 | 5.873 | 7.205 | 90.00 | 90.00 | 90.00 | -701.223 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 24.008 | 5.507 | 7.193 | 90.00 | 90.00 | 90.00 | -78773.895 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | Pca21 (29) | 24.046 | 5.636 | 7.469 | 90.00 | 90.00 | 90.00 | -697.715 eV | 0.82% | 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.