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) | 10.700 | 14.395 | 8.181 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.751 | 14.328 | 8.699 | 90.00 | 90.00 | 90.00 | -860.706 eV | 2.61% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.367 | 14.228 | 8.004 | 90.00 | 90.00 | 90.00 | -89194.696 kJ/mol | 1.07% | Download CIF |
| UMA Best | Pca21 (29) | 10.626 | 14.427 | 8.180 | 90.00 | 90.00 | 90.00 | -856.730 eV | 0.16% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.221 | 14.631 | 8.192 | 90.00 | 90.00 | 90.00 | -860.532 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.381 | 14.738 | 7.794 | 90.00 | 90.00 | 90.00 | -89194.605 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.697 | 14.881 | 7.893 | 90.00 | 90.00 | 90.00 | -856.616 eV | 1.15% | 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.