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) | 10.594 | 11.273 | 9.528 | 90.00 | 97.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.406 | 11.168 | 9.379 | 90.00 | 97.96 | 90.00 | -775.393 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.038 | 11.772 | 7.599 | 90.00 | 102.31 | 90.00 | -84427.937 kJ/mol | 5.41% | Download CIF |
| UMA Best | P21/c (14) | 10.592 | 11.272 | 9.527 | 90.00 | 97.70 | 90.00 | -770.597 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.365 | 11.181 | 9.430 | 90.00 | 98.36 | 90.00 | -775.393 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.538 | 11.116 | 9.187 | 90.00 | 98.41 | 90.00 | -85348.886 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.592 | 11.275 | 9.526 | 90.00 | 97.67 | 90.00 | -770.552 eV | 0.01% | 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.