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 | C2/c (15) | 19.544 | 7.739 | 15.829 | 90.00 | 90.90 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.593 | 7.906 | 15.804 | 90.00 | 91.41 | 90.00 | -1600.027 eV | 0.47% | Download CIF |
| MACE-OFF | C2/c (15) | 19.153 | 7.739 | 15.538 | 90.00 | 91.81 | 90.00 | -170947.424 kJ/mol | 0.73% | Download CIF |
| UMA Best | C2/c (15) | 19.703 | 7.855 | 15.796 | 90.00 | 91.39 | 90.00 | -1589.482 eV | 0.46% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.604 | 7.975 | 15.690 | 90.00 | 93.06 | 90.00 | -1600.075 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.194 | 7.713 | 15.537 | 90.00 | 92.13 | 90.00 | -170947.418 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.918 | 7.801 | 15.780 | 90.00 | 93.00 | 90.00 | -1589.530 eV | 0.70% | 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.