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) | 12.454 | 6.548 | 15.905 | 90.00 | 105.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.170 | 6.625 | 15.640 | 90.00 | 104.49 | 90.00 | -859.060 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 12.463 | 6.496 | 15.681 | 90.00 | 105.47 | 90.00 | -113948.932 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21 (4) | 12.494 | 6.598 | 15.966 | 90.00 | 105.10 | 90.00 | -856.482 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 12.195 | 6.668 | 15.341 | 90.00 | 104.15 | 90.00 | -859.185 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.524 | 6.587 | 15.396 | 90.00 | 104.99 | 90.00 | -113948.849 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21 (4) | 12.607 | 6.678 | 15.718 | 90.00 | 104.53 | 90.00 | -856.309 eV | 0.78% | 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.