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 | P-1 (2) | 6.817 | 7.667 | 11.729 | 97.38 | 93.25 | 101.52 | - | - | Download CIF |
| MACE | P-1 (2) | 6.589 | 7.819 | 12.679 | 103.48 | 94.69 | 110.55 | -413.680 eV | 3.77% | Download CIF |
| MACE-OFF | P-1 (2) | 6.816 | 7.533 | 11.516 | 98.31 | 94.37 | 102.18 | -45482.588 kJ/mol | 0.84% | Download CIF |
| UMA Best | P-1 (2) | 6.827 | 7.671 | 11.748 | 97.38 | 93.29 | 101.58 | -412.928 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.504 | 7.585 | 12.108 | 99.71 | 94.78 | 100.16 | -413.353 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.537 | 7.522 | 11.842 | 99.64 | 94.71 | 100.65 | -45482.587 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.646 | 7.588 | 12.037 | 99.73 | 93.63 | 100.42 | -412.883 eV | 1.38% | 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.