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) | 10.399 | 11.205 | 10.764 | 90.00 | 116.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.917 | 11.408 | 10.894 | 90.00 | 117.04 | 90.00 | -778.411 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 10.317 | 10.450 | 10.277 | 90.00 | 116.79 | 90.00 | -70951.270 kJ/mol | 2.02% | Download CIF |
| UMA Best | P21/c (14) | 10.287 | 11.107 | 10.661 | 90.00 | 116.64 | 90.00 | -774.827 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.861 | 11.097 | 11.021 | 90.00 | 116.91 | 90.00 | -778.156 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.084 | 10.679 | 10.404 | 90.00 | 116.52 | 90.00 | -70951.179 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.300 | 11.064 | 10.635 | 90.00 | 116.92 | 90.00 | -774.775 eV | 0.57% | 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.