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) | 9.440 | 10.611 | 17.296 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.492 | 10.791 | 14.900 | 90.00 | 90.00 | 90.00 | -1082.345 eV | 4.45% | Download CIF |
| MACE-OFF | Pbca (61) | 9.556 | 10.146 | 17.050 | 90.00 | 90.00 | 90.00 | -167564.696 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 9.568 | 10.760 | 17.409 | 90.00 | 90.00 | 90.00 | -1073.334 eV | 0.57% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.606 | 10.713 | 14.870 | 90.00 | 90.00 | 90.00 | -1082.288 eV | 4.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.849 | 9.915 | 16.793 | 90.00 | 90.00 | 90.00 | -167564.810 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.874 | 10.658 | 17.131 | 90.00 | 90.00 | 90.00 | -1073.258 eV | 1.00% | 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.