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) | 5.809 | 16.533 | 18.171 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.272 | 15.950 | 18.761 | 90.00 | 90.00 | 90.00 | -1134.400 eV | 2.67% | Download CIF |
| MACE-OFF | P212121 (19) | 5.711 | 16.486 | 17.347 | 90.00 | 90.00 | 90.00 | -131551.199 kJ/mol | 1.08% | Download CIF |
| UMA Best | P212121 (19) | 5.808 | 16.502 | 18.149 | 90.00 | 90.00 | 90.00 | -1128.306 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.466 | 15.922 | 18.375 | 90.00 | 90.00 | 90.00 | -1134.223 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.708 | 16.403 | 17.579 | 90.00 | 90.00 | 90.00 | -131551.096 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.786 | 16.277 | 18.073 | 90.00 | 90.00 | 90.00 | -1128.256 eV | 0.41% | 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.