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) | 9.328 | 10.224 | 14.037 | 70.59 | 86.78 | 81.82 | - | - | Download CIF |
| MACE | P-1 (2) | 9.264 | 10.127 | 13.680 | 71.51 | 87.42 | 81.77 | -745.773 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 9.028 | 9.983 | 13.775 | 69.52 | 86.57 | 83.30 | -92213.666 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 9.234 | 10.125 | 13.927 | 70.89 | 87.60 | 82.30 | -743.296 eV | 0.61% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.428 | 10.310 | 12.356 | 103.48 | 98.36 | 97.00 | -746.395 eV | 7.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.115 | 10.277 | 12.656 | 104.70 | 95.80 | 96.87 | -92213.726 kJ/mol | 7.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.308 | 10.361 | 12.817 | 104.49 | 96.75 | 97.39 | -743.359 eV | 7.21% | 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.