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 | Pnma (62) | 15.634 | 6.698 | 6.966 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 14.863 | 6.542 | 6.833 | 90.00 | 90.00 | 90.00 | -520.380 eV | 1.53% | Download CIF |
| MACE-OFF | Pnma (62) | 15.249 | 6.495 | 6.763 | 90.00 | 90.00 | 90.00 | -58020.584 kJ/mol | 1.40% | Download CIF |
| UMA Best | Pnma (62) | 15.642 | 6.702 | 6.969 | 90.00 | 90.00 | 90.00 | -517.748 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.452 | 15.078 | 9.328 | 90.00 | 133.57 | 90.00 | -520.375 eV | 40.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.595 | 14.776 | 9.507 | 90.00 | 133.02 | 90.00 | -58020.517 kJ/mol | 39.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.678 | 15.558 | 9.519 | 90.00 | 134.44 | 90.00 | -517.756 eV | 41.82% | 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.