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) | 7.815 | 24.702 | 12.736 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.837 | 23.928 | 12.095 | 90.00 | 90.00 | 90.00 | -1674.906 eV | 1.41% | Download CIF |
| MACE-OFF | Pbca (61) | 7.732 | 24.537 | 12.583 | 90.00 | 90.00 | 90.00 | -207220.529 kJ/mol | 0.49% | Download CIF |
| UMA Best | Pbca (61) | 7.851 | 24.525 | 12.731 | 90.00 | 90.00 | 90.00 | -1664.049 eV | 0.20% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.083 | 24.379 | 12.425 | 90.00 | 90.00 | 90.00 | -1674.885 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.479 | 24.580 | 12.942 | 90.00 | 90.00 | 90.00 | -207220.332 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.619 | 24.908 | 13.339 | 90.00 | 90.00 | 90.00 | -1663.373 eV | 1.35% | 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.