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) | 18.599 | 5.025 | 8.871 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 18.358 | 4.786 | 8.755 | 90.00 | 90.00 | 90.00 | -561.752 eV | 1.23% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.769 | 4.852 | 8.599 | 90.00 | 90.00 | 90.00 | -84608.655 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pca21 (29) | 18.611 | 5.030 | 8.876 | 90.00 | 90.00 | 90.00 | -560.335 eV | 0.04% | Download CIF |
| GAFF+MACE | Pca21 (29) | 18.392 | 4.657 | 8.899 | 90.00 | 90.00 | 90.00 | -561.760 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 19.112 | 4.226 | 9.583 | 90.00 | 90.00 | 90.00 | -84608.577 kJ/mol | 4.45% | Download CIF |
| GAFF+UMA | Pca21 (29) | 18.561 | 4.866 | 9.198 | 90.00 | 90.00 | 90.00 | -560.302 eV | 1.18% | 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.