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) | 11.047 | 5.489 | 23.417 | 90.00 | 103.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.925 | 5.381 | 23.528 | 90.00 | 105.38 | 90.00 | -932.984 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 11.202 | 5.249 | 22.695 | 90.00 | 102.49 | 90.00 | -124155.547 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 11.054 | 5.491 | 23.428 | 90.00 | 103.12 | 90.00 | -928.918 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.230 | 5.260 | 23.381 | 90.00 | 105.85 | 90.00 | -932.938 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.356 | 5.226 | 22.558 | 90.00 | 103.49 | 90.00 | -124155.527 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.585 | 5.406 | 23.223 | 90.00 | 104.97 | 90.00 | -928.787 eV | 1.37% | 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.