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) | 17.740 | 9.280 | 12.279 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 17.737 | 9.238 | 12.276 | 90.00 | 90.00 | 90.00 | -1384.584 eV | 0.08% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 17.745 | 9.278 | 12.283 | 90.00 | 90.00 | 90.00 | -254215.701 kJ/mol | 0.01% | Download CIF |
| UMA | Pca21 (29) | 17.994 | 9.359 | 12.488 | 90.00 | 90.00 | 90.00 | -1377.949 eV | 0.67% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.652 | 10.351 | 12.796 | 90.00 | 90.00 | 90.00 | -1383.625 eV | 4.59% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 16.838 | 10.471 | 12.396 | 90.00 | 90.00 | 90.00 | -254214.164 kJ/mol | 3.15% | Download CIF |
| GAFF+UMA | Pca21 (29) | 17.136 | 10.550 | 12.573 | 90.00 | 90.00 | 90.00 | -1376.922 eV | 3.25% | 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.