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) | 10.293 | 22.665 | 12.218 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.241 | 22.300 | 12.182 | 90.00 | 90.00 | 90.00 | -1919.058 eV | 0.40% | Download CIF |
| MACE-OFF | Pbca (61) | 10.086 | 22.178 | 11.568 | 90.00 | 90.00 | 90.00 | -240457.729 kJ/mol | 1.58% | Download CIF |
| UMA Best | Pbca (61) | 10.175 | 22.635 | 12.176 | 90.00 | 90.00 | 90.00 | -1909.206 eV | 0.27% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.239 | 22.239 | 12.103 | 90.00 | 90.00 | 90.00 | -1919.027 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.095 | 22.186 | 11.571 | 90.00 | 90.00 | 90.00 | -240457.765 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.128 | 23.003 | 11.944 | 90.00 | 90.00 | 90.00 | -1909.338 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.