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) | 9.649 | 11.932 | 22.482 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.681 | 12.003 | 21.226 | 90.00 | 90.00 | 90.00 | -1733.027 eV | 1.08% | Download CIF |
| MACE-OFF | P212121 (19) | 9.542 | 11.703 | 21.779 | 90.00 | 90.00 | 90.00 | -179552.033 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 9.655 | 11.942 | 22.481 | 90.00 | 90.00 | 90.00 | -1722.908 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.210 | 11.821 | 24.159 | 90.00 | 90.00 | 90.00 | -1732.369 eV | 3.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.129 | 11.645 | 24.165 | 90.00 | 90.00 | 90.00 | -179552.297 kJ/mol | 4.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.312 | 11.850 | 24.514 | 90.00 | 90.00 | 90.00 | -1722.964 eV | 3.93% | 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.