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) | 9.825 | 10.999 | 12.095 | 91.56 | 109.22 | 109.37 | - | - | Download CIF |
| MACE | P-1 (2) | 9.682 | 10.808 | 11.966 | 91.61 | 109.24 | 110.24 | -767.155 eV | 0.80% | Download CIF |
| MACE-OFF | P-1 (2) | 9.602 | 10.782 | 11.745 | 91.39 | 109.13 | 109.60 | -74060.757 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 9.789 | 10.944 | 12.031 | 91.49 | 109.18 | 109.47 | -766.239 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.176 | 10.379 | 11.898 | 88.83 | 70.05 | 66.78 | -766.928 eV | 9.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.128 | 10.391 | 11.660 | 88.95 | 70.74 | 67.71 | -74060.712 kJ/mol | 9.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.241 | 10.482 | 11.928 | 89.13 | 70.94 | 67.59 | -766.172 eV | 9.36% | 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.