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) | 7.039 | 20.784 | 11.522 | 90.00 | 125.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.854 | 20.526 | 11.395 | 90.00 | 125.10 | 90.00 | -887.796 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 6.579 | 21.487 | 10.574 | 90.00 | 126.60 | 90.00 | -135081.763 kJ/mol | 3.12% | Download CIF |
| UMA Best | P21/c (14) | 7.038 | 20.798 | 11.520 | 90.00 | 125.57 | 90.00 | -884.557 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.884 | 20.334 | 11.569 | 90.00 | 126.08 | 90.00 | -887.884 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.855 | 20.941 | 11.271 | 90.00 | 126.77 | 90.00 | -135667.115 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.078 | 21.056 | 11.400 | 90.00 | 126.03 | 90.00 | -884.543 eV | 0.53% | 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.