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) | 21.391 | 3.865 | 12.451 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 20.716 | 3.832 | 12.182 | 90.00 | 90.00 | 90.00 | -708.133 eV | 1.03% | Download CIF |
| MACE-OFF | Pca21 (29) | 21.315 | 3.806 | 12.033 | 90.00 | 90.00 | 90.00 | -80648.371 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pca21 (29) | 21.402 | 3.872 | 12.448 | 90.00 | 90.00 | 90.00 | -706.184 eV | 0.04% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.661 | 3.852 | 12.106 | 90.00 | 90.00 | 90.00 | -708.099 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 22.141 | 3.780 | 11.825 | 90.00 | 90.00 | 90.00 | -80648.176 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.992 | 3.897 | 12.088 | 90.00 | 90.00 | 90.00 | -706.013 eV | 1.09% | 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.