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) | 9.756 | 10.026 | 10.894 | 116.42 | 91.84 | 97.96 | - | - | Download CIF |
| MACE | P-1 (2) | 9.815 | 9.934 | 10.705 | 115.08 | 92.28 | 97.56 | -636.618 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 9.632 | 10.058 | 10.635 | 116.78 | 92.28 | 97.21 | -66640.355 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 9.762 | 10.034 | 10.905 | 116.41 | 91.85 | 97.97 | -634.890 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.851 | 9.885 | 10.636 | 114.33 | 92.80 | 96.57 | -636.627 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.765 | 9.837 | 10.446 | 62.87 | 83.73 | 84.86 | -66640.375 kJ/mol | 7.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.891 | 9.905 | 10.851 | 83.94 | 63.11 | 82.41 | -634.846 eV | 7.61% | 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.