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) | 10.215 | 19.303 | 27.847 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.181 | 18.979 | 26.856 | 90.00 | 90.00 | 90.00 | -3327.191 eV | 0.93% | Download CIF |
| MACE-OFF | Pbca (61) | 10.225 | 18.645 | 27.325 | 90.00 | 90.00 | 90.00 | -462739.930 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pbca (61) | 10.217 | 19.304 | 27.851 | 90.00 | 90.00 | 90.00 | -3310.519 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.149 | 18.944 | 26.847 | 90.00 | 90.00 | 90.00 | -3327.241 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.785 | 19.148 | 27.171 | 90.00 | 90.00 | 90.00 | -462739.731 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.898 | 19.336 | 27.747 | 90.00 | 90.00 | 90.00 | -3310.257 eV | 0.61% | 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.