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) | 7.980 | 8.222 | 8.524 | 91.42 | 116.87 | 119.02 | - | - | Download CIF |
| MACE | P-1 (2) | 8.053 | 8.081 | 8.232 | 118.69 | 117.39 | 91.56 | -275.695 eV | 6.13% | Download CIF |
| MACE-OFF | P-1 (2) | 7.810 | 8.110 | 8.281 | 63.92 | 64.30 | 61.45 | -40080.384 kJ/mol | 13.80% | Download CIF |
| UMA Best | P-1 (2) | 7.943 | 8.186 | 8.478 | 91.32 | 116.91 | 118.94 | -274.064 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.886 | 8.162 | 8.181 | 117.34 | 116.14 | 93.73 | -275.709 eV | 5.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.822 | 8.122 | 8.298 | 97.11 | 115.80 | 114.85 | -40080.375 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.986 | 8.207 | 8.359 | 91.53 | 116.66 | 118.89 | -274.061 eV | 0.41% | 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.