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) | 11.990 | 15.038 | 6.966 | 90.00 | 92.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.891 | 13.721 | 7.476 | 90.00 | 91.85 | 90.00 | -828.526 eV | 2.85% | Download CIF |
| MACE-OFF | P21/c (14) | 11.805 | 14.945 | 6.764 | 90.00 | 92.15 | 90.00 | -95398.982 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 11.993 | 15.028 | 6.940 | 90.00 | 91.99 | 90.00 | -825.064 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.903 | 13.820 | 7.335 | 90.00 | 90.68 | 90.00 | -828.505 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.830 | 15.097 | 6.712 | 90.00 | 91.99 | 90.00 | -95398.864 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.000 | 15.238 | 6.830 | 90.00 | 91.69 | 90.00 | -824.835 eV | 0.61% | 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.