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) | 7.124 | 7.368 | 10.063 | 107.82 | 94.95 | 96.32 | - | - | Download CIF |
| MACE | P-1 (2) | 6.933 | 7.361 | 9.862 | 91.27 | 107.06 | 99.26 | -321.684 eV | 3.72% | Download CIF |
| MACE-OFF | P-1 (2) | 7.016 | 7.285 | 9.953 | 107.88 | 95.08 | 96.48 | -45386.625 kJ/mol | 0.66% | Download CIF |
| UMA Best | P-1 (2) | 7.128 | 7.375 | 10.077 | 107.84 | 94.99 | 96.27 | -320.849 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.740 | 7.304 | 10.391 | 88.28 | 71.96 | 82.77 | -321.663 eV | 6.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.887 | 7.142 | 10.265 | 108.05 | 91.77 | 97.52 | -45386.610 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.023 | 7.056 | 10.704 | 89.06 | 72.40 | 82.13 | -320.787 eV | 7.14% | 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.