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) | 8.587 | 10.003 | 11.353 | 71.29 | 77.39 | 79.50 | - | - | Download CIF |
| MACE | P-1 (2) | 8.581 | 9.644 | 11.374 | 69.86 | 77.32 | 80.61 | -595.420 eV | 0.88% | Download CIF |
| MACE-OFF | P-1 (2) | 8.887 | 9.436 | 11.103 | 67.45 | 76.63 | 73.35 | -66536.907 kJ/mol | 2.89% | Download CIF |
| UMA Best | P-1 (2) | 8.575 | 10.011 | 11.342 | 71.13 | 77.37 | 79.36 | -593.536 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.889 | 10.017 | 11.952 | 68.84 | 69.07 | 72.22 | -595.288 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.847 | 9.667 | 11.790 | 70.11 | 68.99 | 69.79 | -66536.627 kJ/mol | 3.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.971 | 9.866 | 11.878 | 70.28 | 69.25 | 71.57 | -593.320 eV | 3.33% | 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.