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) | 7.811 | 13.410 | 24.597 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.690 | 13.880 | 23.671 | 90.00 | 90.00 | 90.00 | -1739.547 eV | 1.47% | Download CIF |
| MACE-OFF | Pbca (61) | 7.371 | 12.623 | 23.799 | 90.00 | 90.00 | 90.00 | -201832.288 kJ/mol | 2.46% | Download CIF |
| UMA Best | Pbca (61) | 7.694 | 13.468 | 24.445 | 90.00 | 90.00 | 90.00 | -1733.118 eV | 0.43% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.734 | 13.303 | 24.046 | 90.00 | 90.00 | 90.00 | -1743.416 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.569 | 12.798 | 24.371 | 90.00 | 90.00 | 90.00 | -203683.981 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.655 | 13.306 | 24.417 | 90.00 | 90.00 | 90.00 | -1736.286 eV | 0.58% | 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.