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) | 6.154 | 14.684 | 25.377 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.138 | 14.101 | 24.915 | 90.00 | 90.00 | 90.00 | -1501.023 eV | 1.01% | Download CIF |
| MACE-OFF | Pbca (61) | 5.896 | 14.450 | 24.768 | 90.00 | 90.00 | 90.00 | -162344.255 kJ/mol | 1.37% | Download CIF |
| UMA Best | Pbca (61) | 6.081 | 14.479 | 25.327 | 90.00 | 90.00 | 90.00 | -1493.087 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.199 | 14.039 | 24.806 | 90.00 | 90.00 | 90.00 | -1501.034 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.854 | 14.477 | 24.795 | 90.00 | 90.00 | 90.00 | -162344.219 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.983 | 14.478 | 25.673 | 90.00 | 90.00 | 90.00 | -1493.048 eV | 0.89% | 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.