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) | 7.312 | 12.442 | 21.003 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 7.189 | 12.133 | 21.471 | 90.00 | 90.00 | 90.00 | -1340.589 eV | 1.07% | Download CIF |
| MACE-OFF | Pca21 (29) | 7.339 | 12.212 | 20.294 | 90.00 | 90.00 | 90.00 | -156447.357 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pca21 (29) | 7.313 | 12.446 | 21.009 | 90.00 | 90.00 | 90.00 | -1335.237 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 7.505 | 12.295 | 20.273 | 90.00 | 90.00 | 90.00 | -1339.972 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 7.455 | 12.235 | 19.996 | 90.00 | 90.00 | 90.00 | -156447.325 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Pca21 (29) | 7.744 | 12.342 | 20.078 | 90.00 | 90.00 | 90.00 | -1335.143 eV | 1.85% | 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.