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) | 6.043 | 15.795 | 11.577 | 90.00 | 103.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.811 | 14.650 | 11.853 | 90.00 | 100.56 | 90.00 | -699.966 eV | 2.51% | Download CIF |
| MACE-OFF | P21/c (14) | 5.779 | 15.806 | 10.888 | 90.00 | 98.88 | 90.00 | -78772.410 kJ/mol | 2.15% | Download CIF |
| UMA Best | P21/c (14) | 6.033 | 15.682 | 11.524 | 90.00 | 103.17 | 90.00 | -696.039 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.715 | 14.407 | 12.281 | 90.00 | 101.02 | 90.00 | -699.973 eV | 3.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.787 | 14.795 | 11.758 | 90.00 | 102.59 | 90.00 | -78772.228 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.925 | 14.865 | 11.886 | 90.00 | 102.56 | 90.00 | -695.972 eV | 1.83% | 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.