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) | 31.066 | 9.465 | 10.097 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 30.595 | 8.923 | 9.794 | 90.00 | 90.00 | 90.00 | -1926.086 eV | 1.71% | Download CIF |
| MACE-OFF | Pca21 (29) | 30.652 | 8.881 | 9.859 | 90.00 | 90.00 | 90.00 | -220603.472 kJ/mol | 1.64% | Download CIF |
| UMA Best | Pca21 (29) | 31.044 | 9.324 | 10.062 | 90.00 | 90.00 | 90.00 | -1916.973 eV | 0.32% | Download CIF |
| GAFF+MACE | Pca21 (29) | 30.466 | 8.817 | 9.950 | 90.00 | 90.00 | 90.00 | -1925.969 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 30.450 | 8.817 | 10.056 | 90.00 | 90.00 | 90.00 | -220603.289 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | Pca21 (29) | 30.590 | 9.177 | 10.118 | 90.00 | 90.00 | 90.00 | -1916.843 eV | 0.80% | 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.