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) | 7.909 | 8.415 | 10.963 | 78.63 | 73.00 | 74.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.791 | 8.036 | 10.909 | 80.60 | 72.21 | 75.73 | -452.027 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 7.854 | 8.355 | 10.919 | 78.51 | 72.88 | 75.13 | -57979.898 kJ/mol | 0.36% | Download CIF |
| UMA Best | P-1 (2) | 7.920 | 8.422 | 10.975 | 78.63 | 73.00 | 74.76 | -449.845 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.842 | 7.864 | 10.976 | 70.97 | 81.89 | 76.64 | -452.034 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.958 | 8.224 | 10.794 | 79.80 | 71.21 | 75.41 | -57979.869 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.134 | 8.283 | 11.009 | 79.47 | 70.52 | 74.65 | -449.790 eV | 1.12% | 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.