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) | 10.495 | 14.607 | 17.679 | 71.13 | 83.89 | 76.92 | - | - | Download CIF |
| MACE | P-1 (2) | 10.228 | 14.713 | 17.270 | 70.14 | 87.09 | 75.94 | -1689.641 eV | 1.41% | Download CIF |
| MACE-OFF | P-1 (2) | 9.960 | 14.353 | 17.516 | 71.31 | 82.95 | 77.39 | -189069.240 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 10.496 | 14.612 | 17.688 | 71.14 | 83.89 | 76.91 | -1681.362 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.839 | 14.596 | 16.744 | 70.74 | 85.04 | 75.57 | -1689.447 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.037 | 14.194 | 17.162 | 71.99 | 82.37 | 78.44 | -189069.042 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.685 | 14.469 | 17.351 | 70.97 | 83.11 | 79.31 | -1680.929 eV | 1.08% | 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.