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) | 29.905 | 4.824 | 9.098 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 29.284 | 4.729 | 8.995 | 90.00 | 90.00 | 90.00 | -881.504 eV | 0.86% | Download CIF |
| MACE-OFF | Pca21 (29) | 29.320 | 4.852 | 8.689 | 90.00 | 90.00 | 90.00 | -97800.240 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pca21 (29) | 29.537 | 4.801 | 8.949 | 90.00 | 90.00 | 90.00 | -877.368 eV | 0.56% | Download CIF |
| GAFF+MACE | Pca21 (29) | 28.747 | 4.736 | 9.085 | 90.00 | 90.00 | 90.00 | -881.463 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 28.384 | 4.922 | 8.724 | 90.00 | 90.00 | 90.00 | -97800.192 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | Pca21 (29) | 28.875 | 4.900 | 8.973 | 90.00 | 90.00 | 90.00 | -877.285 eV | 1.06% | 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.