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) | 6.925 | 24.792 | 14.211 | 90.00 | 94.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.802 | 24.321 | 14.019 | 90.00 | 94.65 | 90.00 | -1664.536 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 6.720 | 24.176 | 13.779 | 90.00 | 94.28 | 90.00 | -157098.901 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 6.855 | 24.770 | 14.122 | 90.00 | 94.88 | 90.00 | -1658.640 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.804 | 24.292 | 13.941 | 90.00 | 94.77 | 90.00 | -1664.318 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.752 | 24.083 | 13.887 | 90.00 | 94.75 | 90.00 | -157098.745 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.892 | 24.282 | 14.089 | 90.00 | 94.37 | 90.00 | -1658.561 eV | 0.57% | 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.