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 | P212121 (19) | 4.248 | 8.907 | 26.500 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.239 | 8.897 | 26.217 | 90.00 | 90.00 | 90.00 | -636.647 eV | 0.23% | Download CIF |
| MACE-OFF | P212121 (19) | 4.083 | 9.146 | 26.183 | 90.00 | 90.00 | 90.00 | -110625.641 kJ/mol | 1.29% | Download CIF |
| UMA Best | P212121 (19) | 4.248 | 8.916 | 26.507 | 90.00 | 90.00 | 90.00 | -633.704 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.955 | 9.180 | 26.652 | 90.00 | 90.00 | 90.00 | -636.602 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.862 | 9.336 | 26.583 | 90.00 | 90.00 | 90.00 | -110625.504 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.013 | 9.122 | 27.047 | 90.00 | 90.00 | 90.00 | -633.671 eV | 1.67% | 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.