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) | 18.717 | 6.521 | 5.001 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 19.636 | 6.206 | 5.080 | 90.00 | 90.00 | 90.00 | -422.810 eV | 1.89% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.280 | 6.514 | 4.892 | 90.00 | 90.00 | 90.00 | -53604.887 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pca21 (29) | 18.737 | 6.525 | 5.004 | 90.00 | 90.00 | 90.00 | -419.844 eV | 0.04% | Download CIF |
| GAFF+MACE | Pca21 (29) | 21.777 | 6.737 | 4.276 | 90.00 | 90.00 | 90.00 | -422.817 eV | 5.69% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 19.868 | 7.102 | 4.127 | 90.00 | 90.00 | 90.00 | -53604.890 kJ/mol | 5.42% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.723 | 7.259 | 4.036 | 90.00 | 90.00 | 90.00 | -419.722 eV | 6.89% | 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.