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) | 8.867 | 23.479 | 12.347 | 90.00 | 129.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.714 | 23.530 | 11.993 | 90.00 | 129.76 | 90.00 | -1290.085 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 8.716 | 23.426 | 12.127 | 90.00 | 130.64 | 90.00 | -145515.268 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 8.836 | 23.436 | 12.318 | 90.00 | 129.97 | 90.00 | -1285.662 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.802 | 23.592 | 11.956 | 90.00 | 130.70 | 90.00 | -1290.037 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.808 | 23.599 | 12.038 | 90.00 | 131.10 | 90.00 | -145515.181 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.923 | 23.615 | 12.153 | 90.00 | 131.00 | 90.00 | -1285.535 eV | 0.56% | 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.