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) | 5.781 | 7.535 | 22.322 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.781 | 7.535 | 22.322 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 5.701 | 7.105 | 21.949 | 90.00 | 90.00 | 90.00 | -82838.558 kJ/mol | 1.46% | Download CIF |
| UMA | P212121 (19) | 5.749 | 7.519 | 22.188 | 90.00 | 90.00 | 90.00 | -672.817 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.781 | 7.535 | 22.322 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.709 | 7.151 | 21.968 | 90.00 | 90.00 | 90.00 | -82838.529 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.721 | 7.514 | 22.162 | 90.00 | 90.00 | 90.00 | -672.792 eV | 0.34% | 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.