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 | C2/c (15) | 10.399 | 19.745 | 10.925 | 90.00 | 106.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.512 | 20.397 | 10.357 | 90.00 | 108.32 | 90.00 | -1498.047 eV | 1.78% | Download CIF |
| MACE-OFF | C2/c (15) | 9.973 | 19.364 | 10.903 | 90.00 | 105.37 | 90.00 | -154143.091 kJ/mol | 1.13% | Download CIF |
| UMA Best | C2/c (15) | 10.404 | 19.752 | 10.929 | 90.00 | 106.39 | 90.00 | -1494.517 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.380 | 10.547 | 11.350 | 82.60 | 63.04 | 72.34 | -748.963 eV | 14.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.049 | 10.850 | 10.987 | 82.82 | 63.02 | 73.04 | -77071.512 kJ/mol | 14.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.380 | 10.948 | 11.204 | 82.79 | 62.69 | 73.04 | -747.240 eV | 14.16% | 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.