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) | 13.249 | 15.469 | 8.647 | 90.00 | 97.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.184 | 15.219 | 8.509 | 90.00 | 97.49 | 90.00 | -1155.093 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 13.018 | 15.039 | 8.471 | 90.00 | 97.49 | 90.00 | -124872.524 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 13.209 | 15.397 | 8.613 | 90.00 | 97.81 | 90.00 | -1152.886 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.059 | 15.268 | 8.492 | 90.00 | 94.88 | 90.00 | -1154.855 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.939 | 15.110 | 8.457 | 90.00 | 94.34 | 90.00 | -124872.479 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.174 | 15.351 | 8.572 | 90.00 | 94.45 | 90.00 | -1152.760 eV | 0.68% | 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.