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 | P21 (4) | 7.071 | 6.481 | 20.409 | 90.00 | 98.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.949 | 6.387 | 19.947 | 90.00 | 97.81 | 90.00 | -644.934 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 7.006 | 6.418 | 20.227 | 90.00 | 98.79 | 90.00 | -81775.396 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21 (4) | 7.080 | 6.490 | 20.424 | 90.00 | 98.09 | 90.00 | -642.195 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 6.971 | 6.311 | 19.948 | 90.00 | 98.06 | 90.00 | -644.943 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.951 | 6.422 | 20.200 | 90.00 | 98.90 | 90.00 | -81775.388 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21 (4) | 7.052 | 6.526 | 20.282 | 90.00 | 98.62 | 90.00 | -642.135 eV | 0.32% | 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.