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) | 4.185 | 13.013 | 25.039 | 90.00 | 96.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.170 | 13.021 | 25.099 | 90.00 | 95.83 | 90.00 | -930.720 eV | 0.17% | Download CIF |
| MACE-OFF | P21/c (14) | 4.159 | 12.873 | 24.694 | 90.00 | 96.01 | 90.00 | -103829.453 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 4.190 | 13.034 | 25.068 | 90.00 | 96.39 | 90.00 | -926.613 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.972 | 12.952 | 26.158 | 90.00 | 96.05 | 90.00 | -930.715 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.966 | 12.576 | 26.274 | 90.00 | 90.63 | 90.00 | -103829.521 kJ/mol | 2.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.979 | 12.797 | 27.564 | 90.00 | 92.19 | 90.00 | -926.047 eV | 3.17% | 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.