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) | 10.256 | 13.757 | 11.983 | 90.00 | 104.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.501 | 13.577 | 11.424 | 90.00 | 106.26 | 90.00 | -1183.012 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 10.095 | 13.770 | 11.627 | 90.00 | 104.79 | 90.00 | -128872.238 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 10.259 | 13.762 | 11.987 | 90.00 | 104.83 | 90.00 | -1177.558 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.580 | 13.514 | 11.395 | 90.00 | 106.22 | 90.00 | -1182.994 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.579 | 13.587 | 11.233 | 90.00 | 104.05 | 90.00 | -128872.084 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.815 | 13.612 | 11.477 | 90.00 | 102.65 | 90.00 | -1177.479 eV | 1.99% | 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.