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) | 4.792 | 11.591 | 14.050 | 90.00 | 98.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.258 | 10.858 | 13.883 | 90.00 | 97.99 | 90.00 | -530.121 eV | 2.91% | Download CIF |
| MACE-OFF | P21/c (14) | 4.788 | 11.201 | 14.114 | 90.00 | 99.28 | 90.00 | -81905.407 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 4.813 | 11.622 | 14.059 | 90.00 | 98.36 | 90.00 | -527.501 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.276 | 10.816 | 13.925 | 90.00 | 97.88 | 90.00 | -530.132 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.835 | 12.187 | 15.840 | 90.00 | 90.85 | 90.00 | -81905.239 kJ/mol | 7.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.223 | 12.455 | 15.260 | 90.00 | 91.39 | 90.00 | -527.348 eV | 5.31% | 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.