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) | 12.109 | 9.975 | 12.480 | 90.00 | 113.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.402 | 9.707 | 12.334 | 90.00 | 112.93 | 90.00 | -951.206 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 11.853 | 9.782 | 12.254 | 90.00 | 113.33 | 90.00 | -110327.173 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 12.112 | 9.976 | 12.482 | 90.00 | 113.76 | 90.00 | -945.796 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.648 | 9.884 | 12.137 | 90.00 | 114.01 | 90.00 | -951.069 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.783 | 9.815 | 12.243 | 90.00 | 113.49 | 90.00 | -110327.169 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.016 | 10.027 | 12.371 | 90.00 | 113.30 | 90.00 | -945.788 eV | 0.41% | 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.