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) | 11.881 | 19.010 | 8.062 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.299 | 18.873 | 7.902 | 90.00 | 90.00 | 90.00 | -1215.936 eV | 1.27% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.509 | 18.408 | 7.924 | 90.00 | 90.00 | 90.00 | -127278.063 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pca21 (29) | 11.719 | 18.938 | 8.025 | 90.00 | 90.00 | 90.00 | -1209.687 eV | 0.37% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.348 | 18.617 | 7.915 | 90.00 | 90.00 | 90.00 | -1215.934 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.511 | 18.240 | 7.950 | 90.00 | 90.00 | 90.00 | -127278.051 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | Pca21 (29) | 11.703 | 18.393 | 8.073 | 90.00 | 90.00 | 90.00 | -1209.653 eV | 0.81% | 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.