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) | 7.712 | 10.777 | 11.200 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.483 | 10.695 | 11.012 | 90.00 | 90.00 | 90.00 | -628.995 eV | 0.90% | Download CIF |
| MACE-OFF | P212121 (19) | 7.761 | 10.554 | 10.584 | 90.00 | 90.00 | 90.00 | -69636.807 kJ/mol | 1.37% | Download CIF |
| UMA Best | P212121 (19) | 7.720 | 10.788 | 11.206 | 90.00 | 90.00 | 90.00 | -628.961 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.618 | 10.454 | 11.007 | 90.00 | 90.00 | 90.00 | -628.895 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.777 | 10.149 | 10.844 | 90.00 | 90.00 | 90.00 | -69636.701 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.803 | 10.426 | 11.622 | 90.00 | 90.00 | 90.00 | -628.601 eV | 1.37% | 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.