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) | 14.760 | 7.051 | 9.884 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.092 | 6.838 | 10.533 | 90.00 | 90.00 | 90.00 | -626.863 eV | 2.35% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 14.708 | 7.021 | 9.741 | 90.00 | 90.00 | 90.00 | -100595.247 kJ/mol | 0.37% | Download CIF |
| UMA | Pca21 (29) | 15.043 | 7.216 | 10.116 | 90.00 | 90.00 | 90.00 | -620.705 eV | 1.10% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.421 | 7.448 | 11.489 | 90.00 | 90.00 | 90.00 | -625.492 eV | 6.29% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.348 | 7.323 | 11.760 | 90.00 | 90.00 | 90.00 | -100593.726 kJ/mol | 6.53% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.630 | 7.694 | 11.031 | 90.00 | 90.00 | 90.00 | -619.168 eV | 4.73% | 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.