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) | 7.847 | 8.603 | 8.883 | 78.71 | 81.23 | 83.70 | - | - | Download CIF |
| MACE | P-1 (2) | 7.585 | 8.597 | 8.631 | 78.70 | 82.93 | 84.10 | -368.031 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 6.869 | 7.853 | 8.981 | 64.19 | 82.73 | 88.79 | -44033.630 kJ/mol | 5.67% | Download CIF |
| UMA | P-1 (2) | 7.377 | 8.761 | 9.399 | 84.15 | 80.72 | 87.44 | -365.418 eV | 3.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.542 | 8.562 | 8.637 | 79.10 | 83.70 | 83.89 | -368.018 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.808 | 8.389 | 8.566 | 78.25 | 82.28 | 83.49 | -44421.389 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.844 | 8.566 | 8.790 | 78.63 | 81.13 | 83.58 | -366.686 eV | 0.28% | 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.