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) | 7.866 | 8.026 | 9.686 | 88.67 | 79.60 | 65.23 | - | - | Download CIF |
| MACE | P-1 (2) | 7.984 | 8.089 | 9.602 | 79.88 | 86.80 | 61.70 | -355.138 eV | 2.33% | Download CIF |
| MACE-OFF | P-1 (2) | 7.713 | 8.072 | 9.308 | 88.89 | 80.33 | 65.65 | -44358.006 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 7.925 | 8.062 | 9.739 | 88.50 | 79.70 | 65.07 | -353.049 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.904 | 7.966 | 9.635 | 79.89 | 88.48 | 63.20 | -354.995 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.640 | 8.041 | 9.457 | 89.38 | 80.01 | 66.25 | -44357.975 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.901 | 8.052 | 9.862 | 89.40 | 79.79 | 65.38 | -353.022 eV | 0.53% | 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.