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) | 9.278 | 9.210 | 11.890 | 90.00 | 97.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.122 | 9.015 | 11.542 | 90.00 | 97.56 | 90.00 | -725.623 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 9.172 | 8.894 | 11.657 | 90.00 | 97.13 | 90.00 | -81222.144 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 9.283 | 9.214 | 11.896 | 90.00 | 97.89 | 90.00 | -721.651 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.123 | 9.027 | 11.532 | 90.00 | 96.52 | 90.00 | -725.638 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.171 | 8.897 | 11.653 | 90.00 | 96.96 | 90.00 | -81222.141 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.286 | 9.234 | 11.908 | 90.00 | 97.18 | 90.00 | -721.650 eV | 0.15% | 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.