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 | P212121 (19) | 7.179 | 8.072 | 20.038 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.974 | 8.024 | 18.820 | 90.00 | 90.00 | 90.00 | -727.039 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 7.054 | 7.992 | 19.689 | 90.00 | 90.00 | 90.00 | -89254.564 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 7.180 | 8.076 | 20.052 | 90.00 | 90.00 | 90.00 | -724.508 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.963 | 8.033 | 18.859 | 90.00 | 90.00 | 90.00 | -727.029 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.970 | 8.063 | 19.452 | 90.00 | 90.00 | 90.00 | -89254.555 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.065 | 8.109 | 19.758 | 90.00 | 90.00 | 90.00 | -724.481 eV | 0.58% | 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.