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) | 5.853 | 13.005 | 13.861 | 87.05 | 81.86 | 83.44 | - | - | Download CIF |
| MACE | P-1 (2) | 5.691 | 12.560 | 13.712 | 86.63 | 80.94 | 83.88 | -646.029 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 5.677 | 12.779 | 13.690 | 87.80 | 80.01 | 84.44 | -70751.095 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 5.848 | 12.992 | 13.849 | 87.03 | 81.77 | 83.49 | -642.945 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.611 | 12.608 | 13.729 | 86.72 | 79.92 | 83.69 | -646.021 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.650 | 12.804 | 13.515 | 88.74 | 78.90 | 83.19 | -70751.088 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.770 | 12.942 | 13.523 | 89.11 | 79.50 | 82.80 | -642.955 eV | 1.19% | 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.