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 | P1 (1) | 9.909 | 11.549 | 18.430 | 77.69 | 87.60 | 67.64 | - | - | Download CIF |
| MACE | P1 (1) | 9.491 | 11.411 | 18.436 | 78.00 | 87.74 | 66.65 | -1214.467 eV | 1.04% | Download CIF |
| MACE-OFF | P1 (1) | 9.613 | 11.274 | 18.168 | 77.41 | 87.32 | 68.59 | -124960.399 kJ/mol | 1.27% | Download CIF |
| UMA Best | P1 (1) | 9.875 | 11.469 | 18.430 | 77.69 | 87.52 | 67.70 | -1212.292 eV | 0.19% | Download CIF |
| GAFF+MACE | P1 (1) | 9.502 | 11.476 | 18.229 | 97.97 | 93.19 | 113.33 | -1214.498 eV | 7.60% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.516 | 11.504 | 18.038 | 78.48 | 86.74 | 67.55 | -124960.345 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P1 (1) | 9.655 | 11.667 | 18.320 | 78.94 | 87.09 | 66.71 | -1212.184 eV | 0.95% | 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.