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) | 14.639 | 15.485 | 21.576 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 14.379 | 14.781 | 20.407 | 90.00 | 90.00 | 90.00 | -3136.097 eV | 1.96% | Download CIF |
| MACE-OFF | Pbca (61) | 14.595 | 15.184 | 21.462 | 90.00 | 90.00 | 90.00 | -523989.894 kJ/mol | 0.46% | Download CIF |
| UMA Best | Pbca (61) | 14.641 | 15.486 | 21.579 | 90.00 | 90.00 | 90.00 | -3103.702 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 14.342 | 14.788 | 20.347 | 90.00 | 90.00 | 90.00 | -3136.184 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 14.683 | 14.909 | 21.595 | 90.00 | 90.00 | 90.00 | -523990.073 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | Pbca (61) | 14.664 | 15.335 | 21.586 | 90.00 | 90.00 | 90.00 | -3103.577 eV | 0.20% | 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.