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) | 7.271 | 18.978 | 25.506 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.806 | 18.496 | 25.367 | 90.00 | 90.00 | 90.00 | -2147.017 eV | 1.58% | Download CIF |
| MACE-OFF | Pbca (61) | 6.937 | 18.518 | 25.294 | 90.00 | 90.00 | 90.00 | -245790.698 kJ/mol | 1.31% | Download CIF |
| UMA Best | Pbca (61) | 7.274 | 19.038 | 25.720 | 90.00 | 90.00 | 90.00 | -2140.874 eV | 0.20% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.002 | 18.276 | 25.005 | 90.00 | 90.00 | 90.00 | -2146.623 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.102 | 17.661 | 24.775 | 90.00 | 90.00 | 90.00 | -245791.378 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.247 | 18.576 | 25.261 | 90.00 | 90.00 | 90.00 | -2140.714 eV | 0.57% | 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.