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/c (14) | 15.584 | 14.866 | 11.995 | 90.00 | 106.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.911 | 14.368 | 11.895 | 90.00 | 105.79 | 90.00 | -1775.430 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 15.056 | 14.465 | 11.668 | 90.00 | 106.78 | 90.00 | -143244.438 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 15.436 | 14.775 | 11.925 | 90.00 | 106.68 | 90.00 | -1768.465 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.244 | 14.602 | 11.776 | 90.00 | 106.02 | 90.00 | -1775.099 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.216 | 14.488 | 11.692 | 90.00 | 106.38 | 90.00 | -143244.298 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.328 | 14.606 | 11.831 | 90.00 | 106.25 | 90.00 | -1768.561 eV | 0.86% | 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.