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) | 11.240 | 11.350 | 14.393 | 90.00 | 118.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.727 | 11.182 | 13.898 | 90.00 | 117.10 | 90.00 | -1041.372 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 10.688 | 11.232 | 13.961 | 90.00 | 117.50 | 90.00 | -122204.526 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 11.128 | 11.318 | 14.255 | 90.00 | 118.68 | 90.00 | -1037.345 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.537 | 11.207 | 14.071 | 90.00 | 117.39 | 90.00 | -1041.338 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.419 | 11.337 | 14.102 | 90.00 | 116.73 | 90.00 | -122204.455 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.719 | 11.324 | 14.381 | 90.00 | 117.83 | 90.00 | -1037.153 eV | 0.86% | 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.