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) | 7.910 | 8.202 | 10.854 | 79.81 | 69.69 | 87.44 | - | - | Download CIF |
| MACE | P-1 (2) | 7.855 | 8.689 | 10.202 | 103.98 | 109.37 | 93.52 | -431.523 eV | 8.58% | Download CIF |
| MACE-OFF | P-1 (2) | 7.693 | 8.335 | 10.572 | 77.77 | 71.52 | 87.89 | -49773.798 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 7.924 | 8.218 | 10.873 | 79.73 | 69.76 | 87.48 | -429.762 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.379 | 7.971 | 10.873 | 80.34 | 81.73 | 87.87 | -431.267 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.604 | 8.012 | 10.825 | 76.43 | 75.83 | 84.04 | -49773.829 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.790 | 7.882 | 11.494 | 77.58 | 78.51 | 81.30 | -429.618 eV | 3.48% | 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.