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) | 7.526 | 8.864 | 13.301 | 74.72 | 73.75 | 82.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.359 | 8.830 | 13.160 | 101.72 | 105.89 | 98.04 | -550.878 eV | 7.51% | Download CIF |
| MACE-OFF | P-1 (2) | 7.571 | 8.679 | 12.693 | 102.38 | 102.60 | 97.83 | -62306.528 kJ/mol | 7.85% | Download CIF |
| UMA Best | P-1 (2) | 7.532 | 8.859 | 13.302 | 74.66 | 73.67 | 82.55 | -548.326 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.306 | 8.994 | 12.872 | 72.17 | 75.18 | 88.02 | -550.799 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.431 | 8.644 | 12.834 | 105.79 | 106.08 | 90.67 | -62306.354 kJ/mol | 7.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.521 | 8.795 | 13.009 | 73.71 | 74.80 | 87.67 | -548.167 eV | 1.17% | 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.