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) | 20.175 | 8.333 | 12.729 | 90.00 | 100.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.841 | 8.075 | 13.067 | 90.00 | 102.67 | 90.00 | -1341.046 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 18.885 | 8.223 | 12.790 | 90.00 | 101.29 | 90.00 | -181799.693 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 19.921 | 8.318 | 12.746 | 90.00 | 101.06 | 90.00 | -1338.053 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.257 | 7.985 | 13.009 | 90.00 | 106.05 | 90.00 | -1340.088 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.863 | 8.152 | 12.835 | 90.00 | 102.38 | 90.00 | -181799.471 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.162 | 8.169 | 12.997 | 90.00 | 104.66 | 90.00 | -1337.425 eV | 1.08% | 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.