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) | 8.197 | 10.670 | 12.977 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.922 | 10.562 | 13.134 | 90.00 | 90.00 | 90.00 | -713.302 eV | 2.96% | Download CIF |
| MACE-OFF | P212121 (19) | 8.538 | 9.750 | 12.527 | 90.00 | 90.00 | 90.00 | -90585.218 kJ/mol | 2.71% | Download CIF |
| UMA Best | P212121 (19) | 8.200 | 10.671 | 12.979 | 90.00 | 90.00 | 90.00 | -709.092 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.930 | 10.666 | 13.082 | 90.00 | 90.00 | 90.00 | -713.282 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.362 | 10.801 | 12.755 | 90.00 | 90.00 | 90.00 | -90584.968 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.542 | 11.083 | 13.091 | 90.00 | 90.00 | 90.00 | -708.776 eV | 2.13% | 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.