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) | 6.741 | 8.014 | 36.330 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.625 | 7.740 | 35.828 | 90.00 | 90.00 | 90.00 | -1231.956 eV | 1.08% | Download CIF |
| MACE-OFF | P212121 (19) | 6.418 | 7.905 | 35.415 | 90.00 | 90.00 | 90.00 | -131447.239 kJ/mol | 1.44% | Download CIF |
| UMA Best | P212121 (19) | 6.616 | 8.017 | 36.457 | 90.00 | 90.00 | 90.00 | -1227.155 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.564 | 7.743 | 35.803 | 90.00 | 90.00 | 90.00 | -1231.822 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.416 | 7.949 | 35.393 | 90.00 | 90.00 | 90.00 | -131447.071 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.574 | 8.024 | 35.904 | 90.00 | 90.00 | 90.00 | -1227.033 eV | 0.63% | 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.