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) | 6.625 | 11.165 | 13.604 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.403 | 11.085 | 13.746 | 90.00 | 90.00 | 90.00 | -697.120 eV | 0.85% | Download CIF |
| MACE-OFF | P212121 (19) | 6.471 | 11.742 | 12.427 | 90.00 | 90.00 | 90.00 | -90202.173 kJ/mol | 2.69% | Download CIF |
| UMA Best | P212121 (19) | 6.548 | 11.168 | 13.574 | 90.00 | 90.00 | 90.00 | -696.955 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.320 | 11.165 | 13.894 | 90.00 | 90.00 | 90.00 | -697.107 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.473 | 10.993 | 13.174 | 90.00 | 90.00 | 90.00 | -91028.793 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.495 | 11.223 | 13.593 | 90.00 | 90.00 | 90.00 | -696.919 eV | 0.43% | 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.