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) | 7.051 | 7.146 | 17.894 | 81.62 | 83.34 | 83.80 | - | - | Download CIF |
| MACE | P-1 (2) | 6.652 | 7.237 | 17.258 | 80.20 | 83.89 | 84.45 | -563.197 eV | 1.99% | Download CIF |
| MACE-OFF | P-1 (2) | 6.803 | 6.988 | 17.491 | 81.54 | 83.62 | 83.82 | -62369.965 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 7.052 | 7.150 | 17.914 | 81.61 | 83.35 | 83.79 | -560.389 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.680 | 7.212 | 17.265 | 85.53 | 83.39 | 84.97 | -563.055 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.749 | 6.965 | 17.473 | 83.57 | 85.85 | 84.43 | -62369.958 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.879 | 7.071 | 17.817 | 83.84 | 85.61 | 84.43 | -560.375 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.