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) | 14.046 | 7.850 | 15.132 | 90.00 | 121.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.748 | 7.999 | 14.507 | 90.00 | 121.58 | 90.00 | -924.759 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 13.696 | 7.758 | 14.890 | 90.00 | 121.62 | 90.00 | -120091.872 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 14.063 | 7.855 | 15.143 | 90.00 | 121.52 | 90.00 | -918.857 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.690 | 7.987 | 14.355 | 90.00 | 120.82 | 90.00 | -924.772 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.687 | 7.817 | 14.491 | 90.00 | 118.47 | 90.00 | -120091.777 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.108 | 7.831 | 14.948 | 90.00 | 119.96 | 90.00 | -918.856 eV | 0.46% | 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.