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) | 17.164 | 4.903 | 11.068 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 17.464 | 5.184 | 10.483 | 90.00 | 90.00 | 90.00 | -635.957 eV | 2.13% | Download CIF |
| MACE-OFF | Pca21 (29) | 17.182 | 4.937 | 11.062 | 90.00 | 90.00 | 90.00 | -94357.126 kJ/mol | 0.14% | Download CIF |
| UMA | Pca21 (29) | 17.339 | 4.961 | 11.101 | 90.00 | 90.00 | 90.00 | -634.020 eV | 0.42% | Download CIF |
| GAFF+MACE | Pca21 (29) | 16.977 | 5.351 | 10.444 | 90.00 | 90.00 | 90.00 | -635.980 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF Best | Pca21 (29) | 17.209 | 4.923 | 11.079 | 90.00 | 90.00 | 90.00 | -94357.141 kJ/mol | 0.13% | Download CIF |
| GAFF+UMA | Pca21 (29) | 17.224 | 4.996 | 11.077 | 90.00 | 90.00 | 90.00 | -633.937 eV | 0.39% | 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.