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) | 17.736 | 6.139 | 24.756 | 90.00 | 108.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.326 | 5.884 | 23.938 | 90.00 | 110.07 | 90.00 | -1613.983 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 17.287 | 5.936 | 23.794 | 90.00 | 108.21 | 90.00 | -166953.460 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 17.730 | 6.056 | 24.768 | 90.00 | 108.31 | 90.00 | -1607.823 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.349 | 5.863 | 23.865 | 90.00 | 109.85 | 90.00 | -1613.986 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.365 | 5.953 | 23.832 | 90.00 | 108.05 | 90.00 | -166953.281 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.635 | 6.029 | 24.589 | 90.00 | 108.32 | 90.00 | -1607.874 eV | 0.52% | 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.