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) | 11.557 | 19.101 | 9.910 | 90.00 | 115.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.886 | 19.341 | 9.703 | 90.00 | 115.62 | 90.00 | -1275.638 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 11.118 | 18.358 | 9.796 | 90.00 | 115.64 | 90.00 | -129445.977 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 11.422 | 19.026 | 9.797 | 90.00 | 115.26 | 90.00 | -1271.527 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.973 | 18.837 | 9.791 | 90.00 | 115.42 | 90.00 | -1275.458 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.200 | 18.214 | 9.776 | 90.00 | 115.38 | 90.00 | -129445.810 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.337 | 18.529 | 9.848 | 90.00 | 115.13 | 90.00 | -1271.589 eV | 0.94% | 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.