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) | 7.423 | 11.829 | 15.646 | 86.83 | 80.13 | 81.10 | - | - | Download CIF |
| MACE | P-1 (2) | 7.750 | 11.406 | 15.183 | 85.43 | 79.81 | 79.77 | -887.057 eV | 2.10% | Download CIF |
| MACE-OFF | P-1 (2) | 7.342 | 11.687 | 15.472 | 87.47 | 81.49 | 82.31 | -117668.114 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 7.531 | 11.824 | 15.696 | 86.82 | 80.14 | 81.11 | -882.575 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.886 | 11.285 | 15.223 | 90.07 | 104.47 | 97.57 | -887.202 eV | 6.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.277 | 11.614 | 15.936 | 86.50 | 80.25 | 81.56 | -117668.135 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.450 | 11.780 | 16.433 | 86.34 | 77.09 | 80.84 | -882.482 eV | 1.32% | 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.