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) | 6.737 | 12.384 | 14.328 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.711 | 12.328 | 14.265 | 90.00 | 90.00 | 90.00 | -848.688 eV | 0.21% | Download CIF |
| MACE-OFF | P212121 (19) | 6.544 | 12.045 | 13.965 | 90.00 | 90.00 | 90.00 | -81574.959 kJ/mol | 1.36% | Download CIF |
| UMA Best | P212121 (19) | 6.739 | 12.387 | 14.333 | 90.00 | 90.00 | 90.00 | -845.501 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.694 | 12.094 | 14.313 | 90.00 | 90.00 | 90.00 | -848.204 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.681 | 11.720 | 14.312 | 90.00 | 90.00 | 90.00 | -81574.799 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.795 | 11.962 | 14.554 | 90.00 | 90.00 | 90.00 | -845.398 eV | 0.97% | 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.