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) | 13.884 | 12.524 | 6.829 | 90.00 | 96.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.552 | 12.024 | 6.863 | 90.00 | 97.30 | 90.00 | -792.008 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 13.760 | 12.240 | 6.650 | 90.00 | 96.46 | 90.00 | -84908.079 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 13.897 | 12.530 | 6.831 | 90.00 | 96.39 | 90.00 | -786.479 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.349 | 12.056 | 6.731 | 90.00 | 94.58 | 90.00 | -791.973 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.889 | 12.223 | 6.691 | 90.00 | 98.04 | 90.00 | -84907.982 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.963 | 12.540 | 6.807 | 90.00 | 97.83 | 90.00 | -786.377 eV | 0.31% | 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.