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 | P21/c (14) | 24.369 | 7.834 | 37.613 | 90.00 | 122.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 23.327 | 7.144 | 35.700 | 90.00 | 122.08 | 90.00 | -3857.101 eV | 3.08% | Download CIF |
| MACE-OFF Best | P21/c (14) | 24.369 | 7.834 | 37.613 | 90.00 | 122.59 | 90.00 | - | 0.00% | Download CIF |
| UMA | P21/c (14) | 24.177 | 7.799 | 37.451 | 90.00 | 122.89 | 90.00 | -3826.735 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 23.327 | 7.210 | 35.702 | 90.00 | 122.65 | 90.00 | -3856.674 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.903 | 7.708 | 36.849 | 90.00 | 122.78 | 90.00 | -448654.239 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 24.155 | 7.779 | 37.162 | 90.00 | 122.71 | 90.00 | -3826.676 eV | 0.47% | 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.