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 (4) | 10.482 | 10.842 | 11.359 | 90.00 | 91.36 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.197 | 9.977 | 11.445 | 90.00 | 93.00 | 90.00 | -843.019 eV | 2.06% | Download CIF |
| MACE-OFF | P21 (4) | 10.114 | 10.174 | 11.223 | 90.00 | 93.41 | 90.00 | -80424.902 kJ/mol | 2.00% | Download CIF |
| UMA Best | P21 (4) | 10.338 | 10.477 | 11.431 | 90.00 | 92.53 | 90.00 | -838.325 eV | 1.00% | Download CIF |
| GAFF+MACE | P21 (4) | 9.940 | 10.790 | 11.302 | 90.00 | 95.68 | 90.00 | -842.600 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.878 | 10.873 | 11.080 | 90.00 | 97.09 | 90.00 | -80424.761 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21 (4) | 10.019 | 11.072 | 11.198 | 90.00 | 96.53 | 90.00 | -838.154 eV | 1.80% | 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.