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) | 9.966 | 16.584 | 7.142 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 9.698 | 16.101 | 7.082 | 90.00 | 90.00 | 90.00 | -683.061 eV | 1.07% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.019 | 16.806 | 6.714 | 90.00 | 90.00 | 90.00 | -154471.908 kJ/mol | 1.31% | Download CIF |
| UMA | Pca21 (29) | 10.227 | 16.926 | 7.288 | 90.00 | 90.00 | 90.00 | -681.048 eV | 1.12% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.669 | 15.901 | 7.189 | 90.00 | 90.00 | 90.00 | -683.069 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.908 | 16.804 | 6.768 | 90.00 | 90.00 | 90.00 | -154471.893 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.012 | 17.001 | 7.427 | 90.00 | 90.00 | 90.00 | -681.031 eV | 1.16% | 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.