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) | 11.228 | 12.635 | 12.906 | 102.45 | 96.41 | 109.78 | - | - | Download CIF |
| MACE | P-1 (2) | 11.053 | 12.348 | 12.708 | 103.46 | 92.80 | 110.28 | -1089.894 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 11.117 | 12.309 | 12.651 | 102.90 | 96.42 | 109.82 | -108630.730 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 11.182 | 12.535 | 12.798 | 102.83 | 96.21 | 109.72 | -1085.398 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.985 | 12.213 | 12.772 | 103.89 | 91.73 | 109.72 | -1089.892 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.933 | 12.187 | 12.704 | 102.58 | 94.11 | 109.75 | -108630.708 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.045 | 12.419 | 12.838 | 102.85 | 93.87 | 109.90 | -1085.298 eV | 0.93% | 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.