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) | 11.065 | 17.153 | 13.588 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.665 | 16.788 | 13.328 | 90.00 | 90.00 | 90.00 | -1793.112 eV | 1.27% | Download CIF |
| MACE-OFF | Pbca (61) | 10.802 | 16.873 | 13.382 | 90.00 | 90.00 | 90.00 | -187872.489 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pbca (61) | 11.054 | 17.145 | 13.583 | 90.00 | 90.00 | 90.00 | -1779.524 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.808 | 16.031 | 13.623 | 90.00 | 90.00 | 90.00 | -1792.955 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.347 | 16.378 | 14.750 | 90.00 | 90.00 | 90.00 | -187872.141 kJ/mol | 3.26% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.436 | 16.748 | 14.900 | 90.00 | 90.00 | 90.00 | -1778.273 eV | 2.95% | 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.