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) | 11.549 | 11.446 | 13.443 | 90.00 | 106.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.613 | 11.149 | 14.027 | 90.00 | 111.68 | 90.00 | -1082.274 eV | 3.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.447 | 11.453 | 13.116 | 90.00 | 106.37 | 90.00 | -163374.817 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 11.554 | 11.455 | 13.448 | 90.00 | 106.27 | 90.00 | -1071.922 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.804 | 11.395 | 13.513 | 90.00 | 108.92 | 90.00 | -1081.745 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.322 | 11.611 | 12.700 | 90.00 | 106.62 | 90.00 | -163374.953 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.533 | 11.648 | 13.221 | 90.00 | 107.82 | 90.00 | -1071.829 eV | 0.74% | 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.