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) | 9.118 | 9.793 | 26.761 | 90.00 | 92.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.831 | 9.644 | 26.108 | 90.00 | 91.81 | 90.00 | -1502.760 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 8.934 | 9.631 | 25.375 | 90.00 | 92.73 | 90.00 | -194967.819 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 9.069 | 9.806 | 26.498 | 90.00 | 92.57 | 90.00 | -1495.919 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.870 | 9.643 | 26.329 | 90.00 | 93.89 | 90.00 | -1501.898 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.908 | 9.706 | 26.069 | 90.00 | 93.31 | 90.00 | -194967.233 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.974 | 9.782 | 26.898 | 90.00 | 93.54 | 90.00 | -1495.388 eV | 0.45% | 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.