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) | 8.636 | 17.369 | 12.935 | 90.00 | 130.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.513 | 16.886 | 12.782 | 90.00 | 130.89 | 90.00 | -1039.983 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 8.404 | 17.073 | 12.558 | 90.00 | 130.08 | 90.00 | -102475.872 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 8.640 | 17.373 | 12.941 | 90.00 | 130.98 | 90.00 | -1034.993 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.473 | 16.889 | 12.781 | 90.00 | 130.52 | 90.00 | -1039.987 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.380 | 17.058 | 12.596 | 90.00 | 129.98 | 90.00 | -102475.871 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.616 | 17.290 | 13.016 | 90.00 | 130.71 | 90.00 | -1034.969 eV | 0.24% | 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.