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) | 20.119 | 12.776 | 14.115 | 90.00 | 99.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.626 | 12.437 | 13.661 | 90.00 | 102.86 | 90.00 | -1920.707 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 19.834 | 12.763 | 13.926 | 90.00 | 99.12 | 90.00 | -232504.789 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 20.163 | 12.791 | 14.085 | 90.00 | 99.18 | 90.00 | -1912.072 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.216 | 11.994 | 13.590 | 90.00 | 109.28 | 90.00 | -1919.889 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.082 | 12.272 | 13.896 | 90.00 | 109.21 | 90.00 | -232504.587 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.968 | 12.438 | 14.021 | 90.00 | 110.04 | 90.00 | -1911.678 eV | 2.52% | 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.