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) | 8.145 | 16.011 | 18.974 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.963 | 15.849 | 17.689 | 90.00 | 90.00 | 90.00 | -1667.964 eV | 1.67% | Download CIF |
| MACE-OFF | Pbca (61) | 7.889 | 15.996 | 18.222 | 90.00 | 90.00 | 90.00 | -187348.534 kJ/mol | 1.20% | Download CIF |
| UMA Best | Pbca (61) | 8.100 | 15.997 | 18.762 | 90.00 | 90.00 | 90.00 | -1655.911 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.955 | 15.882 | 17.652 | 90.00 | 90.00 | 90.00 | -1667.962 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.797 | 16.058 | 18.346 | 90.00 | 90.00 | 90.00 | -187348.532 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.922 | 16.224 | 18.870 | 90.00 | 90.00 | 90.00 | -1655.677 eV | 0.77% | 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.