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 | P21/c (14) | 12.970 | 9.210 | 13.415 | 90.00 | 100.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.745 | 8.985 | 13.686 | 90.00 | 100.29 | 90.00 | -1127.137 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 12.909 | 9.126 | 13.188 | 90.00 | 100.69 | 90.00 | -134113.803 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 12.991 | 9.226 | 13.458 | 90.00 | 100.68 | 90.00 | -1121.018 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.844 | 8.832 | 13.869 | 90.00 | 98.31 | 90.00 | -1127.156 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.013 | 9.024 | 13.122 | 90.00 | 97.80 | 90.00 | -134113.809 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.056 | 9.139 | 13.595 | 90.00 | 99.09 | 90.00 | -1121.023 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.