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) | 11.931 | 8.670 | 15.236 | 90.00 | 112.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.748 | 8.624 | 15.032 | 90.00 | 111.98 | 90.00 | -970.400 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 12.131 | 8.292 | 15.224 | 90.00 | 112.72 | 90.00 | -137779.592 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 11.945 | 8.685 | 15.248 | 90.00 | 112.41 | 90.00 | -967.605 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.052 | 7.926 | 15.260 | 90.00 | 110.39 | 90.00 | -970.699 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.572 | 7.943 | 15.762 | 90.00 | 114.46 | 90.00 | -137779.398 kJ/mol | 3.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.479 | 8.177 | 15.785 | 90.00 | 113.89 | 90.00 | -967.313 eV | 2.45% | 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.