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) | 7.793 | 11.281 | 11.882 | 77.77 | 80.95 | 71.05 | - | - | Download CIF |
| MACE | P-1 (2) | 7.750 | 11.266 | 12.041 | 77.47 | 80.89 | 70.37 | -628.485 eV | 0.44% | Download CIF |
| MACE-OFF | P-1 (2) | 7.715 | 11.107 | 11.557 | 77.59 | 81.40 | 70.21 | -72690.929 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 7.795 | 11.279 | 11.849 | 77.81 | 81.04 | 70.94 | -626.615 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.597 | 10.974 | 12.170 | 98.87 | 96.98 | 107.88 | -628.468 eV | 8.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.601 | 10.841 | 11.683 | 98.21 | 97.80 | 108.05 | -72690.944 kJ/mol | 8.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.696 | 11.047 | 11.948 | 97.91 | 97.66 | 108.59 | -626.580 eV | 7.54% | 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.