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) | 8.574 | 8.835 | 12.882 | 85.54 | 78.23 | 80.60 | - | - | Download CIF |
| MACE | P-1 (2) | 8.663 | 8.718 | 12.652 | 84.59 | 77.42 | 82.44 | -638.192 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.403 | 8.726 | 12.656 | 84.77 | 78.16 | 79.80 | -66222.643 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 8.580 | 8.843 | 12.894 | 85.51 | 78.22 | 80.56 | -636.025 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.578 | 8.790 | 12.710 | 78.51 | 83.79 | 83.58 | -637.993 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.162 | 8.894 | 12.934 | 84.11 | 77.06 | 80.97 | -66222.139 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.420 | 9.015 | 13.075 | 84.85 | 77.72 | 82.00 | -635.808 eV | 1.13% | 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.