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 | Pbca (61) | 10.656 | 18.013 | 19.551 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.343 | 17.279 | 19.115 | 90.00 | 90.00 | 90.00 | -2590.949 eV | 1.54% | Download CIF |
| MACE-OFF | Pbca (61) | 10.598 | 17.847 | 19.411 | 90.00 | 90.00 | 90.00 | -258851.438 kJ/mol | 0.36% | Download CIF |
| UMA Best | Pbca (61) | 10.658 | 18.015 | 19.554 | 90.00 | 90.00 | 90.00 | -2577.919 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.705 | 17.318 | 18.936 | 90.00 | 90.00 | 90.00 | -2590.716 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.870 | 17.703 | 18.998 | 90.00 | 90.00 | 90.00 | -258851.384 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.903 | 17.872 | 19.187 | 90.00 | 90.00 | 90.00 | -2577.717 eV | 0.83% | 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.