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) | 10.564 | 13.870 | 25.012 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.089 | 13.084 | 23.919 | 90.00 | 90.00 | 90.00 | -2313.793 eV | 2.42% | Download CIF |
| MACE-OFF | Pbca (61) | 10.543 | 13.690 | 24.588 | 90.00 | 90.00 | 90.00 | -277964.474 kJ/mol | 0.53% | Download CIF |
| UMA Best | Pbca (61) | 10.571 | 13.727 | 24.860 | 90.00 | 90.00 | 90.00 | -2289.628 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.085 | 13.123 | 23.729 | 90.00 | 90.00 | 90.00 | -2313.793 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.459 | 13.687 | 24.278 | 90.00 | 90.00 | 90.00 | -277964.581 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.377 | 13.777 | 24.751 | 90.00 | 90.00 | 90.00 | -2289.578 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.