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 | P212121 (19) | 7.949 | 13.370 | 14.935 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.858 | 13.207 | 15.100 | 90.00 | 90.00 | 90.00 | -1039.760 eV | 0.58% | Download CIF |
| MACE-OFF | P212121 (19) | 7.854 | 13.377 | 14.484 | 90.00 | 90.00 | 90.00 | -136566.620 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 7.951 | 13.378 | 14.940 | 90.00 | 90.00 | 90.00 | -1034.866 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.850 | 13.245 | 14.990 | 90.00 | 90.00 | 90.00 | -1039.679 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.854 | 13.652 | 14.140 | 90.00 | 90.00 | 90.00 | -136566.761 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.909 | 13.402 | 14.970 | 90.00 | 90.00 | 90.00 | -1034.740 eV | 0.16% | 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.