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) | 7.850 | 17.860 | 15.156 | 90.00 | 111.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.728 | 17.813 | 14.739 | 90.00 | 112.49 | 90.00 | -1319.115 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 7.602 | 17.408 | 14.805 | 90.00 | 111.20 | 90.00 | -153289.715 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 7.756 | 17.782 | 15.096 | 90.00 | 111.47 | 90.00 | -1313.767 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.746 | 17.821 | 14.722 | 90.00 | 112.48 | 90.00 | -1319.082 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.692 | 17.545 | 14.742 | 90.00 | 112.41 | 90.00 | -153289.675 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.809 | 17.818 | 14.978 | 90.00 | 112.05 | 90.00 | -1313.663 eV | 0.36% | 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.