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) | 6.684 | 19.910 | 22.775 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.787 | 20.023 | 22.586 | 90.00 | 90.00 | 90.00 | -1963.616 eV | 0.49% | Download CIF |
| MACE-OFF | Pbca (61) | 6.491 | 19.817 | 22.699 | 90.00 | 90.00 | 90.00 | -239597.757 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pbca (61) | 6.692 | 19.937 | 22.782 | 90.00 | 90.00 | 90.00 | -1963.165 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.791 | 20.340 | 21.392 | 90.00 | 90.00 | 90.00 | -1963.653 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.586 | 20.218 | 21.542 | 90.00 | 90.00 | 90.00 | -239596.985 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.810 | 20.479 | 21.632 | 90.00 | 90.00 | 90.00 | -1962.357 eV | 1.63% | 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.