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) | 8.673 | 11.830 | 15.829 | 90.00 | 119.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.856 | 11.926 | 15.800 | 90.00 | 118.51 | 90.00 | -966.789 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 7.793 | 11.885 | 15.237 | 90.00 | 115.34 | 90.00 | -117952.903 kJ/mol | 2.80% | Download CIF |
| UMA Best | P21/c (14) | 8.621 | 11.796 | 15.758 | 90.00 | 119.57 | 90.00 | -962.785 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.836 | 11.936 | 15.800 | 90.00 | 118.17 | 90.00 | -966.873 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.795 | 11.858 | 15.347 | 90.00 | 115.70 | 90.00 | -117952.899 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.225 | 11.929 | 15.783 | 90.00 | 117.20 | 90.00 | -962.637 eV | 1.29% | 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.