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) | 13.845 | 4.250 | 9.341 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 13.845 | 4.250 | 9.341 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 13.432 | 4.609 | 8.293 | 90.00 | 90.00 | 90.00 | -62997.278 kJ/mol | 3.77% | Download CIF |
| UMA | Pca21 (29) | 13.891 | 4.273 | 9.395 | 90.00 | 90.00 | 90.00 | -400.483 eV | 0.24% | Download CIF |
| GAFF+MACE | Pca21 (29) | 13.485 | 4.396 | 8.479 | 90.00 | 90.00 | 90.00 | -401.512 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 13.446 | 4.572 | 8.362 | 90.00 | 90.00 | 90.00 | -62997.274 kJ/mol | 3.49% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.890 | 4.117 | 9.755 | 90.00 | 90.00 | 90.00 | -400.473 eV | 1.32% | 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.