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) | 13.472 | 9.806 | 17.598 | 90.00 | 128.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.534 | 10.288 | 18.194 | 90.00 | 129.00 | 90.00 | -1181.222 eV | 2.59% | Download CIF |
| MACE-OFF | P21/c (14) | 13.435 | 9.634 | 17.669 | 90.00 | 128.89 | 90.00 | -208357.187 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 13.567 | 9.868 | 17.704 | 90.00 | 128.49 | 90.00 | -1175.167 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.532 | 10.307 | 18.165 | 90.00 | 128.94 | 90.00 | -1181.217 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.954 | 8.863 | 17.405 | 90.00 | 125.49 | 90.00 | -208357.809 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.414 | 9.933 | 17.433 | 90.00 | 126.67 | 90.00 | -1175.002 eV | 0.61% | 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.