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) | 9.904 | 19.945 | 13.666 | 90.00 | 133.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.007 | 18.907 | 13.490 | 90.00 | 131.18 | 90.00 | -1356.803 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.716 | 19.758 | 13.405 | 90.00 | 133.24 | 90.00 | -161037.813 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 9.954 | 19.997 | 13.708 | 90.00 | 133.49 | 90.00 | -1353.687 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.118 | 18.869 | 13.430 | 90.00 | 131.52 | 90.00 | -1356.799 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.604 | 19.645 | 13.212 | 90.00 | 131.66 | 90.00 | -161037.764 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.911 | 19.809 | 13.596 | 90.00 | 132.27 | 90.00 | -1353.615 eV | 0.33% | 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.