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) | 11.734 | 9.830 | 13.573 | 90.00 | 108.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.326 | 9.763 | 13.350 | 90.00 | 111.57 | 90.00 | -1001.388 eV | 1.22% | Download CIF |
| MACE-OFF | P21 (4) | 11.437 | 9.784 | 13.295 | 90.00 | 108.82 | 90.00 | -94310.676 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21 (4) | 11.727 | 9.834 | 13.568 | 90.00 | 108.83 | 90.00 | -997.854 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 11.482 | 9.790 | 13.302 | 90.00 | 111.61 | 90.00 | -1001.164 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.466 | 9.884 | 13.364 | 90.00 | 109.88 | 90.00 | -94310.571 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21 (4) | 11.608 | 9.949 | 13.484 | 90.00 | 109.60 | 90.00 | -997.802 eV | 0.56% | 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.