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) | 11.208 | 15.432 | 8.982 | 90.00 | 90.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.234 | 15.047 | 8.906 | 90.00 | 90.05 | 90.00 | -1047.291 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 10.587 | 15.188 | 9.030 | 90.00 | 92.38 | 90.00 | -126225.095 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 11.206 | 15.436 | 8.977 | 90.00 | 90.66 | 90.00 | -1044.611 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.863 | 14.703 | 8.717 | 90.00 | 90.07 | 90.00 | -1047.334 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.511 | 15.307 | 9.027 | 90.00 | 92.04 | 90.00 | -126225.072 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.893 | 15.782 | 9.043 | 90.00 | 91.90 | 90.00 | -1044.367 eV | 1.07% | 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.