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 | P-1 (2) | 8.183 | 11.702 | 11.893 | 92.72 | 98.89 | 92.95 | - | - | Download CIF |
| MACE | P-1 (2) | 8.163 | 11.496 | 11.754 | 92.84 | 98.88 | 92.70 | -741.936 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.993 | 11.439 | 11.724 | 92.79 | 92.56 | 99.34 | -93370.530 kJ/mol | 2.18% | Download CIF |
| UMA Best | P-1 (2) | 8.189 | 11.713 | 11.897 | 92.76 | 98.90 | 92.95 | -738.455 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.504 | 7.856 | 13.180 | 90.00 | 97.21 | 90.00 | -742.177 eV | 12.69% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 11.746 | 7.936 | 11.314 | 90.00 | 92.31 | 90.00 | -93370.395 kJ/mol | 14.57% | Download CIF |
| GAFF+UMA | Pc (7) | 11.569 | 8.139 | 11.862 | 90.00 | 93.88 | 90.00 | -738.371 eV | 13.00% | 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.