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) | 10.883 | 11.475 | 20.907 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 10.883 | 11.475 | 20.907 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 10.462 | 11.516 | 20.817 | 90.00 | 90.00 | 90.00 | -359256.484 kJ/mol | 0.78% | Download CIF |
| UMA | Pbca (61) | 11.160 | 11.728 | 21.307 | 90.00 | 90.00 | 90.00 | -1549.138 eV | 1.11% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.883 | 11.475 | 20.907 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.526 | 11.708 | 21.690 | 90.00 | 90.00 | 90.00 | -359256.602 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.289 | 11.770 | 21.185 | 90.00 | 90.00 | 90.00 | -1549.068 eV | 1.27% | 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.