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 | P21 (4) | 11.316 | 6.937 | 17.384 | 90.00 | 102.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.011 | 6.838 | 17.695 | 90.00 | 104.25 | 90.00 | -877.876 eV | 1.17% | Download CIF |
| MACE-OFF | P21 (4) | 11.219 | 6.869 | 17.352 | 90.00 | 101.90 | 90.00 | -103011.475 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21 (4) | 11.326 | 6.943 | 17.430 | 90.00 | 102.28 | 90.00 | -873.294 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 10.925 | 6.824 | 17.726 | 90.00 | 103.87 | 90.00 | -877.820 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.987 | 6.890 | 17.500 | 90.00 | 101.38 | 90.00 | -103011.487 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21 (4) | 11.153 | 6.992 | 17.692 | 90.00 | 101.91 | 90.00 | -873.281 eV | 0.70% | 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.