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) | 15.371 | 11.225 | 7.607 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.254 | 10.998 | 8.033 | 90.00 | 90.00 | 90.00 | -896.083 eV | 1.40% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 15.378 | 11.256 | 7.581 | 90.00 | 90.00 | 90.00 | -131202.688 kJ/mol | 0.11% | Download CIF |
| UMA | Pca21 (29) | 15.490 | 11.342 | 7.707 | 90.00 | 90.00 | 90.00 | -892.197 eV | 0.52% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.253 | 10.993 | 8.035 | 90.00 | 90.00 | 90.00 | -896.083 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.712 | 11.107 | 7.588 | 90.00 | 90.00 | 90.00 | -131202.908 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.578 | 11.321 | 7.706 | 90.00 | 90.00 | 90.00 | -892.146 eV | 0.59% | 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.