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) | 6.930 | 22.026 | 6.851 | 90.00 | 91.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.944 | 20.292 | 6.965 | 90.00 | 91.55 | 90.00 | -710.478 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 6.874 | 21.575 | 6.692 | 90.00 | 91.09 | 90.00 | -80650.146 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 6.931 | 22.029 | 6.854 | 90.00 | 91.61 | 90.00 | -707.801 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.967 | 20.185 | 7.018 | 90.00 | 91.03 | 90.00 | -710.483 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.027 | 20.989 | 6.577 | 90.00 | 90.43 | 90.00 | -80650.186 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.012 | 21.193 | 6.986 | 90.00 | 90.80 | 90.00 | -707.798 eV | 1.23% | 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.