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) | 7.958 | 15.023 | 11.432 | 90.00 | 95.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.873 | 14.989 | 11.275 | 90.00 | 96.52 | 90.00 | -900.569 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 7.687 | 14.624 | 10.921 | 90.00 | 95.06 | 90.00 | -101972.484 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 7.926 | 14.979 | 11.373 | 90.00 | 95.79 | 90.00 | -896.179 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.715 | 15.217 | 11.158 | 90.00 | 97.76 | 90.00 | -900.550 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.652 | 14.670 | 10.973 | 90.00 | 95.38 | 90.00 | -101972.477 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.917 | 14.981 | 11.375 | 90.00 | 95.78 | 90.00 | -896.179 eV | 0.23% | 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.