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) | 19.831 | 7.176 | 14.005 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 18.983 | 7.094 | 13.962 | 90.00 | 90.00 | 90.00 | -1273.910 eV | 0.95% | Download CIF |
| MACE-OFF | Pca21 (29) | 19.620 | 6.894 | 14.080 | 90.00 | 90.00 | 90.00 | -143210.942 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pca21 (29) | 19.837 | 7.169 | 14.041 | 90.00 | 90.00 | 90.00 | -1268.428 eV | 0.06% | Download CIF |
| GAFF+MACE | Pca21 (29) | 18.761 | 6.976 | 13.880 | 90.00 | 90.00 | 90.00 | -1274.455 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 18.473 | 7.109 | 13.810 | 90.00 | 90.00 | 90.00 | -143211.157 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | Pca21 (29) | 18.692 | 7.259 | 13.954 | 90.00 | 90.00 | 90.00 | -1268.561 eV | 1.21% | 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.