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) | 8.670 | 11.831 | 15.822 | 90.00 | 119.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.192 | 11.868 | 15.539 | 90.00 | 119.57 | 90.00 | -966.985 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 7.797 | 11.875 | 15.279 | 90.00 | 115.53 | 90.00 | -117952.900 kJ/mol | 2.70% | Download CIF |
| UMA Best | P21/c (14) | 8.650 | 11.781 | 15.718 | 90.00 | 119.57 | 90.00 | -962.447 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.830 | 11.928 | 15.815 | 90.00 | 118.17 | 90.00 | -966.860 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.848 | 11.817 | 15.383 | 90.00 | 115.91 | 90.00 | -117952.883 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.230 | 11.929 | 15.796 | 90.00 | 117.28 | 90.00 | -962.642 eV | 1.24% | 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.