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) | 9.960 | 18.719 | 10.342 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.814 | 18.589 | 9.873 | 90.00 | 90.00 | 90.00 | -1312.048 eV | 1.12% | Download CIF |
| MACE-OFF | Pbca (61) | 9.785 | 9.946 | 18.495 | 90.00 | 90.00 | 90.00 | -141201.422 kJ/mol | 21.25% | Download CIF |
| UMA Best | Pbca (61) | 9.950 | 18.685 | 10.314 | 90.00 | 90.00 | 90.00 | -1309.023 eV | 0.09% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.870 | 18.381 | 9.938 | 90.00 | 90.00 | 90.00 | -1312.005 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.797 | 9.954 | 18.423 | 90.00 | 90.00 | 90.00 | -141201.418 kJ/mol | 21.10% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.863 | 18.336 | 10.118 | 90.00 | 90.00 | 90.00 | -1309.053 eV | 0.87% | 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.