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) | 12.652 | 9.229 | 11.655 | 90.00 | 108.38 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.652 | 9.229 | 11.655 | 90.00 | 108.38 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.357 | 9.008 | 12.035 | 90.00 | 109.65 | 90.00 | -151296.208 kJ/mol | 1.45% | Download CIF |
| UMA | P21/c (14) | 13.055 | 9.415 | 11.821 | 90.00 | 108.96 | 90.00 | -790.320 eV | 1.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.652 | 9.229 | 11.655 | 90.00 | 108.38 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.444 | 8.994 | 11.918 | 90.00 | 108.45 | 90.00 | -151296.138 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.985 | 9.259 | 11.809 | 90.00 | 108.58 | 90.00 | -790.230 eV | 0.73% | 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.