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) | 17.424 | 9.939 | 11.980 | 90.00 | 90.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.022 | 10.303 | 12.018 | 90.00 | 92.54 | 90.00 | -1421.583 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 17.065 | 9.779 | 11.701 | 90.00 | 90.76 | 90.00 | -159993.910 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 17.431 | 9.944 | 11.986 | 90.00 | 90.05 | 90.00 | -1415.064 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.907 | 10.238 | 12.211 | 90.00 | 91.84 | 90.00 | -1421.577 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.594 | 8.837 | 12.600 | 90.00 | 96.46 | 90.00 | -159993.829 kJ/mol | 3.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.011 | 9.059 | 12.797 | 90.00 | 96.75 | 90.00 | -1414.849 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.