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) | 6.846 | 28.326 | 15.920 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 6.835 | 28.300 | 15.917 | 90.00 | 90.00 | 90.00 | -2022.339 eV | 0.05% | Download CIF |
| MACE-OFF | Pbca (61) | 6.636 | 27.333 | 15.640 | 90.00 | 90.00 | 90.00 | -203025.584 kJ/mol | 1.39% | Download CIF |
| UMA | Pbca (61) | 6.837 | 28.291 | 15.916 | 90.00 | 90.00 | 90.00 | -2023.351 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.604 | 27.786 | 16.087 | 90.00 | 90.00 | 90.00 | -2021.789 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.643 | 27.029 | 15.894 | 90.00 | 90.00 | 90.00 | -203025.484 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.657 | 27.758 | 16.145 | 90.00 | 90.00 | 90.00 | -2023.273 eV | 1.03% | 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.