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) | 11.153 | 15.392 | 21.676 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.777 | 14.995 | 21.206 | 90.00 | 90.00 | 90.00 | -2362.100 eV | 1.35% | Download CIF |
| MACE-OFF | Pbca (61) | 11.079 | 15.171 | 21.183 | 90.00 | 90.00 | 90.00 | -286829.699 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pbca (61) | 11.126 | 15.357 | 21.505 | 90.00 | 90.00 | 90.00 | -2354.216 eV | 0.21% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.775 | 14.928 | 21.307 | 90.00 | 90.00 | 90.00 | -2362.129 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.915 | 14.936 | 21.507 | 90.00 | 90.00 | 90.00 | -286829.729 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.987 | 15.286 | 21.769 | 90.00 | 90.00 | 90.00 | -2353.995 eV | 0.43% | 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.