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) | 7.618 | 11.677 | 11.095 | 90.00 | 108.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.461 | 11.556 | 10.921 | 90.00 | 108.21 | 90.00 | -577.058 eV | 0.82% | Download CIF |
| MACE-OFF | P21 (4) | 7.696 | 11.563 | 10.975 | 90.00 | 109.82 | 90.00 | -80201.828 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21 (4) | 7.622 | 11.687 | 11.106 | 90.00 | 108.75 | 90.00 | -575.680 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.527 | 11.425 | 11.158 | 90.00 | 108.94 | 90.00 | -576.744 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.670 | 11.398 | 11.054 | 90.00 | 109.57 | 90.00 | -80201.790 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21 (4) | 7.599 | 11.416 | 11.353 | 90.00 | 109.42 | 90.00 | -575.664 eV | 0.87% | 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.