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) | 6.754 | 19.649 | 13.860 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.899 | 19.219 | 13.555 | 90.00 | 90.00 | 90.00 | -1243.480 eV | 1.09% | Download CIF |
| MACE-OFF | Pbca (61) | 6.723 | 19.512 | 13.747 | 90.00 | 90.00 | 90.00 | -169739.509 kJ/mol | 0.33% | Download CIF |
| UMA Best | Pbca (61) | 6.768 | 19.674 | 13.882 | 90.00 | 90.00 | 90.00 | -1239.396 eV | 0.08% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.841 | 19.264 | 13.682 | 90.00 | 90.00 | 90.00 | -1243.254 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.695 | 19.343 | 13.725 | 90.00 | 90.00 | 90.00 | -169739.521 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.795 | 19.547 | 13.908 | 90.00 | 90.00 | 90.00 | -1239.396 eV | 0.24% | 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.