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) | 9.729 | 20.747 | 7.842 | 90.00 | 111.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.629 | 20.760 | 7.600 | 90.00 | 112.74 | 90.00 | -1041.153 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 9.685 | 20.534 | 7.694 | 90.00 | 113.34 | 90.00 | -116285.835 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 9.735 | 20.759 | 7.843 | 90.00 | 111.90 | 90.00 | -1035.937 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.624 | 20.789 | 7.588 | 90.00 | 112.79 | 90.00 | -1041.140 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.668 | 20.423 | 7.656 | 90.00 | 113.11 | 90.00 | -116285.826 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.850 | 20.631 | 7.884 | 90.00 | 113.34 | 90.00 | -1035.877 eV | 0.52% | 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.