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) | 5.226 | 10.145 | 41.525 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.947 | 10.218 | 42.020 | 90.00 | 90.00 | 90.00 | -1520.271 eV | 1.21% | Download CIF |
| MACE-OFF | P212121 (19) | 5.095 | 10.070 | 40.820 | 90.00 | 90.00 | 90.00 | -162125.492 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 5.228 | 10.153 | 41.553 | 90.00 | 90.00 | 90.00 | -1516.308 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.985 | 10.272 | 41.554 | 90.00 | 90.00 | 90.00 | -1520.000 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.072 | 10.139 | 41.324 | 90.00 | 90.00 | 90.00 | -162125.407 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.194 | 10.227 | 41.733 | 90.00 | 90.00 | 90.00 | -1516.265 eV | 0.32% | 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.