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) | 8.597 | 8.925 | 14.735 | 95.16 | 95.14 | 93.26 | - | - | Download CIF |
| MACE | P-1 (2) | 8.556 | 8.806 | 14.482 | 95.07 | 94.37 | 93.28 | -742.498 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 8.353 | 8.822 | 14.531 | 94.27 | 95.12 | 93.22 | -86380.426 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 8.601 | 8.933 | 14.742 | 95.14 | 95.16 | 93.26 | -740.363 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.533 | 8.749 | 14.056 | 93.40 | 92.79 | 93.54 | -742.511 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.245 | 8.800 | 14.829 | 94.24 | 96.04 | 92.44 | -86380.421 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.349 | 8.972 | 15.278 | 95.01 | 97.29 | 91.52 | -740.300 eV | 1.56% | 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.