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 | P212121 (19) | 10.021 | 10.714 | 12.749 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.809 | 10.587 | 12.574 | 90.00 | 90.00 | 90.00 | -874.132 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 9.869 | 10.679 | 12.583 | 90.00 | 90.00 | 90.00 | -91493.836 kJ/mol | 0.52% | Download CIF |
| UMA Best | P212121 (19) | 10.021 | 10.712 | 12.749 | 90.00 | 90.00 | 90.00 | -869.537 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.272 | 12.084 | 12.206 | 90.00 | 90.00 | 90.00 | -870.869 eV | 4.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.964 | 12.049 | 12.269 | 90.00 | 90.00 | 90.00 | -91491.753 kJ/mol | 4.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.073 | 12.238 | 12.481 | 90.00 | 90.00 | 90.00 | -867.524 eV | 4.30% | 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.