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) | 8.966 | 13.950 | 16.451 | 83.41 | 79.87 | 84.06 | - | - | Download CIF |
| MACE | P-1 (2) | 8.869 | 14.080 | 15.595 | 85.38 | 82.59 | 82.84 | -1223.991 eV | 1.75% | Download CIF |
| MACE-OFF | P-1 (2) | 8.745 | 13.860 | 15.919 | 83.13 | 79.36 | 83.48 | -149387.071 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 8.972 | 13.934 | 16.382 | 83.64 | 79.89 | 84.00 | -1218.400 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.890 | 14.072 | 15.459 | 86.52 | 81.99 | 81.96 | -1223.851 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.601 | 13.888 | 16.042 | 85.71 | 78.11 | 81.21 | -149386.987 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.777 | 14.228 | 16.221 | 85.23 | 79.26 | 80.86 | -1218.232 eV | 1.44% | 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.