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) | 13.606 | 16.298 | 14.095 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.670 | 13.698 | 16.205 | 90.00 | 90.00 | 90.00 | -2130.628 eV | 5.23% | Download CIF |
| MACE-OFF | Pbca (61) | 13.429 | 16.108 | 13.907 | 90.00 | 90.00 | 90.00 | -244649.850 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pbca (61) | 13.607 | 16.304 | 14.099 | 90.00 | 90.00 | 90.00 | -2120.490 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.537 | 13.727 | 16.298 | 90.00 | 90.00 | 90.00 | -2130.583 eV | 5.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.611 | 13.615 | 16.274 | 90.00 | 90.00 | 90.00 | -244649.819 kJ/mol | 5.33% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.705 | 13.770 | 16.452 | 90.00 | 90.00 | 90.00 | -2120.223 eV | 5.49% | 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.