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) | 9.508 | 18.423 | 19.018 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 9.508 | 18.423 | 19.018 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 9.254 | 17.983 | 18.637 | 90.00 | 90.00 | 90.00 | -233090.940 kJ/mol | 1.18% | Download CIF |
| UMA | P212121 (19) | 9.497 | 18.407 | 19.001 | 90.00 | 90.00 | 90.00 | -2190.337 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.508 | 18.423 | 19.018 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.175 | 18.217 | 18.504 | 90.00 | 90.00 | 90.00 | -233090.592 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.279 | 18.584 | 18.805 | 90.00 | 90.00 | 90.00 | -2189.776 eV | 0.73% | 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.