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/c (14) | 5.994 | 13.764 | 10.115 | 90.00 | 125.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.095 | 13.641 | 9.795 | 90.00 | 125.74 | 90.00 | -463.304 eV | 0.97% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.963 | 13.811 | 9.983 | 90.00 | 125.74 | 90.00 | -77623.896 kJ/mol | 0.37% | Download CIF |
| UMA | P21/c (14) | 6.086 | 13.992 | 10.293 | 90.00 | 126.02 | 90.00 | -461.140 eV | 0.84% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.397 | 13.513 | 9.868 | 90.00 | 128.33 | 90.00 | -463.317 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.952 | 14.370 | 9.641 | 90.00 | 125.26 | 90.00 | -77623.896 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.875 | 12.906 | 10.248 | 90.00 | 126.72 | 90.00 | -460.994 eV | 3.79% | 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.