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) | 4.471 | 6.606 | 16.724 | 101.34 | 91.27 | 105.66 | - | - | Download CIF |
| MACE | P-1 (2) | 4.450 | 6.537 | 16.690 | 79.01 | 83.02 | 76.87 | -305.639 eV | 5.78% | Download CIF |
| MACE-OFF | P-1 (2) | 4.437 | 6.598 | 16.623 | 78.62 | 82.51 | 74.22 | -37209.818 kJ/mol | 6.07% | Download CIF |
| UMA Best | P-1 (2) | 4.483 | 6.614 | 16.772 | 101.36 | 91.46 | 105.06 | -305.123 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.775 | 8.325 | 16.004 | 102.29 | 93.90 | 96.24 | -305.795 eV | 8.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.089 | 6.500 | 14.467 | 85.71 | 80.91 | 80.05 | -37209.723 kJ/mol | 9.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.467 | 8.099 | 13.536 | 84.54 | 87.22 | 85.37 | -305.045 eV | 10.77% | 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.