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) | 6.918 | 25.588 | 14.330 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.872 | 25.804 | 14.172 | 90.00 | 90.00 | 90.00 | -1689.108 eV | 0.44% | Download CIF |
| MACE-OFF | Pbca (61) | 6.544 | 25.288 | 13.787 | 90.00 | 90.00 | 90.00 | -171175.140 kJ/mol | 1.73% | Download CIF |
| UMA Best | Pbca (61) | 6.916 | 25.534 | 14.305 | 90.00 | 90.00 | 90.00 | -1689.880 eV | 0.07% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.780 | 25.964 | 14.133 | 90.00 | 90.00 | 90.00 | -1688.389 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.575 | 26.315 | 13.583 | 90.00 | 90.00 | 90.00 | -171174.922 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.691 | 26.015 | 14.074 | 90.00 | 90.00 | 90.00 | -1689.815 eV | 1.12% | 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.