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) | 8.468 | 26.820 | 13.980 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.278 | 26.759 | 13.999 | 90.00 | 90.00 | 90.00 | -2112.315 eV | 0.44% | Download CIF |
| MACE-OFF | Pbca (61) | 7.991 | 26.866 | 13.854 | 90.00 | 90.00 | 90.00 | -228232.677 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 8.466 | 26.828 | 13.984 | 90.00 | 90.00 | 90.00 | -2107.015 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.185 | 26.613 | 14.160 | 90.00 | 90.00 | 90.00 | -2112.526 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.986 | 26.912 | 13.880 | 90.00 | 90.00 | 90.00 | -228232.672 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.254 | 27.117 | 13.963 | 90.00 | 90.00 | 90.00 | -2107.043 eV | 0.63% | 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.