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) | 11.968 | 11.173 | 17.886 | 90.00 | 129.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.899 | 11.173 | 17.846 | 90.00 | 129.08 | 90.00 | -1238.169 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 11.790 | 11.022 | 17.782 | 90.00 | 129.41 | 90.00 | -161534.309 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 11.979 | 11.184 | 17.903 | 90.00 | 129.18 | 90.00 | -1235.224 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.214 | 11.363 | 17.278 | 90.00 | 122.49 | 90.00 | -1238.091 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.226 | 11.335 | 17.091 | 90.00 | 122.61 | 90.00 | -161534.301 kJ/mol | 2.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.292 | 11.500 | 17.641 | 90.00 | 123.70 | 90.00 | -1234.846 eV | 2.16% | 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.