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) | 9.303 | 16.805 | 23.678 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.400 | 16.890 | 23.661 | 90.00 | 90.00 | 90.00 | -2594.090 eV | 0.27% | Download CIF |
| MACE-OFF | Pbca (61) | 9.059 | 16.752 | 23.710 | 90.00 | 90.00 | 90.00 | -274561.581 kJ/mol | 0.51% | Download CIF |
| UMA Best | Pbca (61) | 9.367 | 16.853 | 23.696 | 90.00 | 90.00 | 90.00 | -2587.126 eV | 0.18% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.663 | 16.687 | 23.184 | 90.00 | 90.00 | 90.00 | -2594.047 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.191 | 16.699 | 23.401 | 90.00 | 90.00 | 90.00 | -274561.407 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.529 | 16.734 | 23.436 | 90.00 | 90.00 | 90.00 | -2586.805 eV | 0.65% | 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.