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) | 20.881 | 8.843 | 10.102 | 90.00 | 92.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.625 | 8.676 | 10.893 | 90.00 | 97.30 | 90.00 | -1163.069 eV | 3.84% | Download CIF |
| MACE-OFF | P21/c (14) | 19.947 | 8.549 | 9.950 | 90.00 | 91.25 | 90.00 | -133076.954 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 20.784 | 8.729 | 10.057 | 90.00 | 92.35 | 90.00 | -1156.243 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.518 | 8.571 | 10.961 | 90.00 | 97.31 | 90.00 | -1163.114 eV | 4.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.774 | 8.342 | 10.231 | 90.00 | 90.39 | 90.00 | -133077.009 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.503 | 8.466 | 10.274 | 90.00 | 91.96 | 90.00 | -1156.186 eV | 1.37% | 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.