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 | Pbca (61) | 7.549 | 26.461 | 12.842 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.342 | 25.696 | 13.231 | 90.00 | 90.00 | 90.00 | -1706.524 eV | 1.44% | Download CIF |
| MACE-OFF | Pbca (61) | 7.556 | 26.061 | 12.304 | 90.00 | 90.00 | 90.00 | -207179.133 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pbca (61) | 7.552 | 26.466 | 12.842 | 90.00 | 90.00 | 90.00 | -1699.548 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.348 | 26.115 | 13.081 | 90.00 | 90.00 | 90.00 | -1706.396 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.558 | 26.323 | 12.228 | 90.00 | 90.00 | 90.00 | -207179.097 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.593 | 26.936 | 12.637 | 90.00 | 90.00 | 90.00 | -1698.991 eV | 0.66% | 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.