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) | 9.571 | 8.418 | 22.872 | 90.00 | 100.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.116 | 8.200 | 22.145 | 90.00 | 101.33 | 90.00 | -1182.529 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 9.400 | 8.213 | 22.661 | 90.00 | 99.60 | 90.00 | -129045.064 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 9.571 | 8.425 | 22.888 | 90.00 | 100.71 | 90.00 | -1174.184 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.099 | 8.207 | 22.226 | 90.00 | 101.52 | 90.00 | -1182.502 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.392 | 8.157 | 22.782 | 90.00 | 100.64 | 90.00 | -129045.038 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.500 | 8.414 | 23.099 | 90.00 | 101.35 | 90.00 | -1174.022 eV | 0.36% | 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.