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) | 6.016 | 13.026 | 17.836 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.115 | 12.941 | 16.950 | 90.00 | 90.00 | 90.00 | -925.144 eV | 1.21% | Download CIF |
| MACE-OFF | P212121 (19) | 5.861 | 12.831 | 17.627 | 90.00 | 90.00 | 90.00 | -106150.791 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 6.019 | 13.030 | 17.844 | 90.00 | 90.00 | 90.00 | -922.419 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.209 | 12.474 | 17.173 | 90.00 | 90.00 | 90.00 | -925.238 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.902 | 12.767 | 17.426 | 90.00 | 90.00 | 90.00 | -106150.706 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.974 | 12.953 | 17.843 | 90.00 | 90.00 | 90.00 | -922.323 eV | 0.22% | 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.