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) | 8.252 | 33.739 | 11.454 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.844 | 33.130 | 11.348 | 90.00 | 90.00 | 90.00 | -2093.561 eV | 1.28% | Download CIF |
| MACE-OFF | Pbca (61) | 7.805 | 33.573 | 11.229 | 90.00 | 90.00 | 90.00 | -253286.552 kJ/mol | 1.31% | Download CIF |
| UMA Best | Pbca (61) | 8.091 | 33.677 | 11.474 | 90.00 | 90.00 | 90.00 | -2083.071 eV | 0.38% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.772 | 33.140 | 11.358 | 90.00 | 90.00 | 90.00 | -2093.616 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.606 | 34.042 | 11.295 | 90.00 | 90.00 | 90.00 | -253286.556 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.751 | 34.530 | 11.658 | 90.00 | 90.00 | 90.00 | -2082.797 eV | 1.70% | 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.