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) | 9.889 | 17.859 | 10.234 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 9.891 | 17.853 | 10.240 | 90.00 | 90.00 | 90.00 | -1136.372 eV | 0.02% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.900 | 16.973 | 10.164 | 90.00 | 90.00 | 90.00 | -219871.308 kJ/mol | 0.96% | Download CIF |
| UMA | Pca21 (29) | 10.036 | 18.131 | 10.389 | 90.00 | 90.00 | 90.00 | -1132.146 eV | 0.75% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.076 | 17.286 | 10.510 | 90.00 | 90.00 | 90.00 | -1136.503 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.906 | 16.939 | 10.163 | 90.00 | 90.00 | 90.00 | -219871.310 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.877 | 18.625 | 10.252 | 90.00 | 90.00 | 90.00 | -1132.026 eV | 0.76% | 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.