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) | 11.470 | 16.049 | 16.960 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.033 | 15.907 | 16.516 | 90.00 | 90.00 | 90.00 | -2056.062 eV | 1.22% | Download CIF |
| MACE-OFF | Pbca (61) | 11.074 | 15.797 | 16.658 | 90.00 | 90.00 | 90.00 | -229162.209 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pbca (61) | 11.353 | 16.068 | 16.956 | 90.00 | 90.00 | 90.00 | -2044.932 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.040 | 15.967 | 16.422 | 90.00 | 90.00 | 90.00 | -2056.020 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.036 | 16.089 | 16.536 | 90.00 | 90.00 | 90.00 | -229162.028 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.314 | 16.173 | 16.769 | 90.00 | 90.00 | 90.00 | -2044.698 eV | 0.54% | 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.