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) | 24.407 | 5.818 | 7.417 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 24.926 | 8.611 | 5.225 | 90.00 | 90.00 | 90.00 | -499.859 eV | 13.28% | Download CIF |
| MACE-OFF | Pca21 (29) | 23.349 | 5.550 | 6.882 | 90.00 | 90.00 | 90.00 | -78051.034 kJ/mol | 2.69% | Download CIF |
| UMA Best | Pca21 (29) | 24.285 | 5.806 | 7.403 | 90.00 | 90.00 | 90.00 | -697.725 eV | 0.15% | Download CIF |
| GAFF+MACE | Pca21 (29) | 23.786 | 5.873 | 7.191 | 90.00 | 90.00 | 90.00 | -701.225 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 24.018 | 5.605 | 7.087 | 90.00 | 90.00 | 90.00 | -78773.889 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | Pca21 (29) | 24.245 | 5.804 | 7.411 | 90.00 | 90.00 | 90.00 | -697.682 eV | 0.17% | 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.