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) | 12.417 | 13.895 | 17.779 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.861 | 13.642 | 17.959 | 90.00 | 90.00 | 90.00 | -2034.937 eV | 1.22% | Download CIF |
| MACE-OFF | P212121 (19) | 12.208 | 13.760 | 17.350 | 90.00 | 90.00 | 90.00 | -211938.405 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 12.359 | 13.895 | 17.694 | 90.00 | 90.00 | 90.00 | -2030.417 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.972 | 13.668 | 17.699 | 90.00 | 90.00 | 90.00 | -2034.824 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.151 | 13.758 | 17.292 | 90.00 | 90.00 | 90.00 | -211938.195 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.294 | 13.866 | 17.513 | 90.00 | 90.00 | 90.00 | -2030.373 eV | 0.45% | 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.