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) | 12.848 | 13.709 | 16.656 | 81.67 | 78.19 | 75.89 | - | - | Download CIF |
| MACE | P-1 (2) | 12.359 | 13.619 | 16.561 | 82.70 | 78.79 | 76.55 | -1837.102 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 12.664 | 13.759 | 16.473 | 83.24 | 79.06 | 76.29 | -229307.222 kJ/mol | 0.74% | Download CIF |
| UMA Best | P-1 (2) | 12.855 | 13.712 | 16.670 | 81.69 | 78.20 | 75.89 | -1832.318 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.304 | 13.857 | 16.410 | 83.50 | 78.75 | 76.47 | -1837.063 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.589 | 13.895 | 16.325 | 83.92 | 79.17 | 75.67 | -229307.189 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.855 | 14.007 | 16.473 | 82.64 | 78.65 | 74.74 | -1831.946 eV | 0.79% | 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.