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) | 7.018 | 19.344 | 17.417 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.059 | 18.960 | 17.506 | 90.00 | 90.00 | 90.00 | -1706.781 eV | 0.51% | Download CIF |
| MACE-OFF | Pbca (61) | 6.932 | 19.212 | 17.367 | 90.00 | 90.00 | 90.00 | -230850.569 kJ/mol | 0.36% | Download CIF |
| UMA Best | Pbca (61) | 7.017 | 19.348 | 17.423 | 90.00 | 90.00 | 90.00 | -1703.504 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.123 | 18.885 | 17.504 | 90.00 | 90.00 | 90.00 | -1706.738 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.041 | 18.779 | 17.518 | 90.00 | 90.00 | 90.00 | -230850.501 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.023 | 19.324 | 17.831 | 90.00 | 90.00 | 90.00 | -1700.359 eV | 0.43% | 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.