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) | 6.597 | 27.813 | 9.893 | 90.00 | 128.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.650 | 27.583 | 9.835 | 90.00 | 131.72 | 90.00 | -932.475 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 6.434 | 27.142 | 9.692 | 90.00 | 129.72 | 90.00 | -95765.461 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 6.554 | 27.813 | 9.767 | 90.00 | 128.59 | 90.00 | -927.496 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.681 | 27.433 | 9.829 | 90.00 | 131.91 | 90.00 | -932.454 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.411 | 27.273 | 9.703 | 90.00 | 130.29 | 90.00 | -95765.387 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.558 | 27.629 | 9.762 | 90.00 | 129.34 | 90.00 | -927.381 eV | 0.54% | 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.