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) | 18.914 | 6.880 | 25.927 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 18.641 | 6.835 | 25.526 | 90.00 | 90.00 | 90.00 | -2229.241 eV | 0.61% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.629 | 6.836 | 25.320 | 90.00 | 90.00 | 90.00 | -229586.975 kJ/mol | 0.75% | Download CIF |
| UMA Best | Pca21 (29) | 18.765 | 6.915 | 25.494 | 90.00 | 90.00 | 90.00 | -2219.915 eV | 0.49% | Download CIF |
| GAFF+MACE | Pca21 (29) | 18.233 | 6.953 | 25.547 | 90.00 | 90.00 | 90.00 | -2229.475 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 18.374 | 6.905 | 25.333 | 90.00 | 90.00 | 90.00 | -229586.876 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pca21 (29) | 18.460 | 6.960 | 25.734 | 90.00 | 90.00 | 90.00 | -2219.616 eV | 0.72% | 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.