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) | 24.222 | 5.002 | 11.057 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 24.296 | 4.860 | 10.837 | 90.00 | 90.00 | 90.00 | -919.181 eV | 0.86% | Download CIF |
| MACE-OFF | Pca21 (29) | 23.644 | 4.868 | 10.629 | 90.00 | 90.00 | 90.00 | -83539.290 kJ/mol | 1.49% | Download CIF |
| UMA Best | Pca21 (29) | 24.199 | 4.987 | 11.032 | 90.00 | 90.00 | 90.00 | -917.510 eV | 0.10% | Download CIF |
| GAFF+MACE | Pca21 (29) | 23.817 | 4.634 | 11.397 | 90.00 | 90.00 | 90.00 | -918.997 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 23.423 | 4.602 | 11.247 | 90.00 | 90.00 | 90.00 | -83539.191 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | Pca21 (29) | 23.748 | 4.690 | 11.497 | 90.00 | 90.00 | 90.00 | -917.443 eV | 2.03% | 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.