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 (4) | 9.267 | 5.437 | 12.491 | 90.00 | 92.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.126 | 5.356 | 12.238 | 90.00 | 91.10 | 90.00 | -423.453 eV | 0.99% | Download CIF |
| MACE-OFF | P21 (4) | 9.036 | 5.101 | 12.370 | 90.00 | 92.42 | 90.00 | -49785.375 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21 (4) | 9.267 | 5.435 | 12.482 | 90.00 | 92.81 | 90.00 | -422.032 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.171 | 5.222 | 12.515 | 90.00 | 91.46 | 90.00 | -423.446 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.093 | 5.060 | 12.374 | 90.00 | 93.42 | 90.00 | -49785.367 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21 (4) | 9.567 | 5.307 | 12.426 | 90.00 | 97.87 | 90.00 | -422.011 eV | 1.50% | 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.