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) | 9.693 | 11.641 | 12.990 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 8.978 | 11.059 | 13.377 | 90.00 | 90.00 | 90.00 | -955.903 eV | 2.56% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.265 | 11.599 | 12.900 | 90.00 | 90.00 | 90.00 | -195104.401 kJ/mol | 1.16% | Download CIF |
| UMA Best | Pca21 (29) | 9.774 | 11.719 | 13.241 | 90.00 | 90.00 | 90.00 | -951.140 eV | 0.57% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.851 | 11.581 | 12.926 | 90.00 | 90.00 | 90.00 | -955.674 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.084 | 11.681 | 13.301 | 90.00 | 90.00 | 90.00 | -195104.265 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.528 | 11.849 | 13.460 | 90.00 | 90.00 | 90.00 | -951.050 eV | 1.18% | 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.