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) | 6.095 | 15.329 | 29.651 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.898 | 14.057 | 28.557 | 90.00 | 90.00 | 90.00 | -1882.982 eV | 4.19% | Download CIF |
| MACE-OFF | Pbca (61) | 5.951 | 14.878 | 28.831 | 90.00 | 90.00 | 90.00 | -178877.762 kJ/mol | 1.34% | Download CIF |
| UMA Best | Pbca (61) | 6.152 | 14.946 | 29.272 | 90.00 | 90.00 | 90.00 | -1875.612 eV | 0.78% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.197 | 15.594 | 28.091 | 90.00 | 90.00 | 90.00 | -1882.427 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.061 | 15.430 | 27.730 | 90.00 | 90.00 | 90.00 | -178877.625 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.127 | 15.645 | 28.005 | 90.00 | 90.00 | 90.00 | -1875.357 eV | 1.36% | 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.