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) | 15.965 | 5.807 | 30.185 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.623 | 5.846 | 30.724 | 90.00 | 90.00 | 90.00 | -1963.779 eV | 0.77% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.598 | 5.753 | 29.556 | 90.00 | 90.00 | 90.00 | -207894.752 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pca21 (29) | 15.970 | 5.809 | 30.193 | 90.00 | 90.00 | 90.00 | -1958.680 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.635 | 6.208 | 29.368 | 90.00 | 90.00 | 90.00 | -1963.569 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.800 | 6.214 | 27.785 | 90.00 | 90.00 | 90.00 | -207894.606 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.994 | 6.112 | 29.762 | 90.00 | 90.00 | 90.00 | -1958.553 eV | 1.14% | 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.