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 | P-1 (2) | 7.366 | 7.668 | 7.887 | 108.38 | 110.39 | 98.83 | - | - | Download CIF |
| MACE | P-1 (2) | 6.906 | 7.879 | 8.224 | 112.45 | 100.82 | 105.10 | -266.600 eV | 4.05% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.385 | 7.677 | 7.914 | 108.50 | 110.55 | 98.62 | -40954.546 kJ/mol | 0.17% | Download CIF |
| UMA | P-1 (2) | 7.425 | 7.818 | 7.930 | 108.44 | 109.66 | 99.11 | -265.117 eV | 0.65% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.869 | 7.907 | 8.333 | 113.23 | 100.16 | 105.17 | -266.599 eV | 4.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.359 | 7.656 | 7.974 | 109.93 | 110.26 | 97.31 | -40954.554 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.413 | 7.825 | 7.848 | 106.51 | 109.34 | 100.64 | -265.084 eV | 0.97% | 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.