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) | 20.998 | 3.793 | 14.252 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 20.853 | 4.000 | 13.427 | 90.00 | 90.00 | 90.00 | -745.114 eV | 1.99% | Download CIF |
| MACE-OFF | Pca21 (29) | 20.989 | 3.741 | 14.179 | 90.00 | 90.00 | 90.00 | -107230.440 kJ/mol | 0.32% | Download CIF |
| UMA Best | Pca21 (29) | 21.009 | 3.797 | 14.257 | 90.00 | 90.00 | 90.00 | -742.166 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.839 | 4.000 | 13.421 | 90.00 | 90.00 | 90.00 | -745.113 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 20.774 | 3.715 | 14.416 | 90.00 | 90.00 | 90.00 | -107230.436 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.855 | 3.856 | 14.261 | 90.00 | 90.00 | 90.00 | -742.179 eV | 0.40% | 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.