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 | Pbca (61) | 7.443 | 31.780 | 14.316 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.308 | 31.017 | 14.259 | 90.00 | 90.00 | 90.00 | -2164.276 eV | 0.77% | Download CIF |
| MACE-OFF | Pbca (61) | 7.166 | 31.173 | 14.357 | 90.00 | 90.00 | 90.00 | -233133.868 kJ/mol | 0.99% | Download CIF |
| UMA Best | Pbca (61) | 7.324 | 31.663 | 14.356 | 90.00 | 90.00 | 90.00 | -2155.104 eV | 0.37% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.241 | 30.401 | 14.235 | 90.00 | 90.00 | 90.00 | -2164.642 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.018 | 30.466 | 14.591 | 90.00 | 90.00 | 90.00 | -233134.192 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.126 | 31.368 | 14.787 | 90.00 | 90.00 | 90.00 | -2154.993 eV | 1.47% | 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.