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) | 7.393 | 15.408 | 23.575 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.416 | 14.689 | 22.862 | 90.00 | 90.00 | 90.00 | -1792.763 eV | 1.34% | Download CIF |
| MACE-OFF | Pbca (61) | 7.015 | 15.136 | 23.042 | 90.00 | 90.00 | 90.00 | -199360.500 kJ/mol | 1.52% | Download CIF |
| UMA Best | Pbca (61) | 7.211 | 15.457 | 23.503 | 90.00 | 90.00 | 90.00 | -1783.175 eV | 0.51% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.411 | 14.773 | 22.866 | 90.00 | 90.00 | 90.00 | -1792.883 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.066 | 15.364 | 22.333 | 90.00 | 90.00 | 90.00 | -199360.411 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.501 | 15.663 | 22.111 | 90.00 | 90.00 | 90.00 | -1782.589 eV | 1.56% | 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.