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) | 13.330 | 4.871 | 17.141 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 13.258 | 4.890 | 17.174 | 90.00 | 90.00 | 90.00 | -757.571 eV | 0.19% | Download CIF |
| MACE-OFF | Pca21 (29) | 13.339 | 4.794 | 16.046 | 90.00 | 90.00 | 90.00 | -146722.195 kJ/mol | 1.34% | Download CIF |
| UMA | Pca21 (29) | 13.519 | 4.955 | 17.443 | 90.00 | 90.00 | 90.00 | -754.986 eV | 0.82% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.896 | 5.236 | 16.756 | 90.00 | 90.00 | 90.00 | -757.603 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 13.348 | 4.847 | 16.027 | 90.00 | 90.00 | 90.00 | -146721.747 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.886 | 5.259 | 17.375 | 90.00 | 90.00 | 90.00 | -754.808 eV | 2.11% | 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.