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) | 7.886 | 8.046 | 11.116 | 87.85 | 69.68 | 71.25 | - | - | Download CIF |
| MACE | P-1 (2) | 7.824 | 7.999 | 10.747 | 90.24 | 107.31 | 113.18 | -433.336 eV | 8.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.828 | 8.046 | 11.094 | 88.55 | 69.73 | 70.83 | -58985.500 kJ/mol | 0.26% | Download CIF |
| UMA Best | P-1 (2) | 7.889 | 8.060 | 11.126 | 87.98 | 69.71 | 71.22 | -432.460 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.815 | 7.972 | 11.004 | 89.75 | 72.45 | 64.92 | -433.339 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.774 | 8.108 | 11.067 | 76.99 | 71.73 | 70.36 | -58985.475 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.848 | 8.072 | 11.279 | 89.38 | 69.76 | 71.01 | -432.425 eV | 0.55% | 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.