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) | 13.589 | 12.081 | 6.399 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 13.875 | 12.208 | 6.518 | 90.00 | 90.00 | 90.00 | -664.746 eV | 0.84% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 13.606 | 12.159 | 6.321 | 90.00 | 90.00 | 90.00 | -126018.517 kJ/mol | 0.33% | Download CIF |
| UMA | Pca21 (29) | 13.642 | 12.205 | 6.652 | 90.00 | 90.00 | 90.00 | -670.698 eV | 0.90% | Download CIF |
| GAFF+MACE | Pca21 (29) | 13.977 | 12.427 | 6.315 | 90.00 | 90.00 | 90.00 | -664.305 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 13.511 | 12.655 | 6.060 | 90.00 | 90.00 | 90.00 | -126018.285 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.719 | 12.563 | 6.540 | 90.00 | 90.00 | 90.00 | -669.980 eV | 1.19% | 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.