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) | 10.869 | 15.667 | 17.084 | 90.00 | 108.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.697 | 15.147 | 16.669 | 90.00 | 108.31 | 90.00 | -1837.910 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 10.707 | 15.375 | 16.667 | 90.00 | 108.38 | 90.00 | -209785.530 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 10.854 | 15.580 | 16.965 | 90.00 | 108.30 | 90.00 | -1828.194 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.732 | 15.128 | 16.660 | 90.00 | 108.87 | 90.00 | -1837.853 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.670 | 15.408 | 16.605 | 90.00 | 108.42 | 90.00 | -209785.446 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.734 | 15.909 | 16.814 | 90.00 | 108.71 | 90.00 | -1827.810 eV | 0.76% | 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.