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) | 6.675 | 8.082 | 15.286 | 82.16 | 81.80 | 67.29 | - | - | Download CIF |
| MACE | P-1 (2) | 6.559 | 7.916 | 15.044 | 81.69 | 80.63 | 68.00 | -471.905 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 6.515 | 8.024 | 15.134 | 82.89 | 81.95 | 67.24 | -69989.437 kJ/mol | 0.77% | Download CIF |
| UMA Best | P-1 (2) | 6.677 | 8.089 | 15.306 | 82.15 | 81.81 | 67.27 | -470.839 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.694 | 7.902 | 14.705 | 85.65 | 79.59 | 70.17 | -471.886 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.595 | 8.094 | 14.752 | 79.81 | 78.22 | 68.23 | -69989.389 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.744 | 8.167 | 14.822 | 80.12 | 77.43 | 69.08 | -470.759 eV | 1.61% | 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.