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) | 6.042 | 13.688 | 11.597 | 90.00 | 111.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.950 | 13.575 | 11.545 | 90.00 | 111.31 | 90.00 | -615.701 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 6.183 | 12.588 | 11.886 | 90.00 | 115.60 | 90.00 | -82577.083 kJ/mol | 2.49% | Download CIF |
| UMA Best | P21/c (14) | 5.993 | 13.607 | 11.545 | 90.00 | 111.90 | 90.00 | -612.547 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.942 | 13.430 | 11.649 | 90.00 | 111.89 | 90.00 | -615.660 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.160 | 12.722 | 11.726 | 90.00 | 115.43 | 90.00 | -82577.068 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.008 | 13.549 | 11.488 | 90.00 | 111.68 | 90.00 | -612.519 eV | 0.43% | 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.