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) | 20.105 | 11.153 | 6.889 | 90.00 | 97.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.383 | 10.779 | 7.124 | 90.00 | 94.16 | 90.00 | -1045.937 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 19.618 | 11.121 | 6.791 | 90.00 | 93.52 | 90.00 | -125806.324 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 20.208 | 11.185 | 6.999 | 90.00 | 97.64 | 90.00 | -1045.211 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.391 | 10.751 | 7.128 | 90.00 | 94.37 | 90.00 | -1045.945 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.092 | 10.866 | 6.773 | 90.00 | 91.32 | 90.00 | -125805.779 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.220 | 10.961 | 7.035 | 90.00 | 91.49 | 90.00 | -1044.672 eV | 1.27% | 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.