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) | 13.357 | 8.056 | 13.218 | 90.00 | 103.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.950 | 7.942 | 13.116 | 90.00 | 102.88 | 90.00 | -894.426 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 13.325 | 7.856 | 12.961 | 90.00 | 101.60 | 90.00 | -139821.796 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 13.445 | 8.102 | 13.321 | 90.00 | 103.70 | 90.00 | -887.691 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.883 | 7.927 | 13.219 | 90.00 | 102.06 | 90.00 | -894.437 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.413 | 7.769 | 13.043 | 90.00 | 101.97 | 90.00 | -139821.793 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.702 | 7.939 | 13.392 | 90.00 | 102.78 | 90.00 | -887.653 eV | 0.98% | 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.