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) | 9.270 | 13.702 | 18.387 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.270 | 13.702 | 18.387 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 9.270 | 13.215 | 18.470 | 90.00 | 90.00 | 90.00 | -193192.717 kJ/mol | 0.67% | Download CIF |
| UMA | Pbca (61) | 9.263 | 13.928 | 18.430 | 90.00 | 90.00 | 90.00 | -1552.643 eV | 0.33% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.270 | 13.702 | 18.387 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.315 | 13.112 | 18.603 | 90.00 | 90.00 | 90.00 | -193192.550 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.328 | 13.913 | 18.579 | 90.00 | 90.00 | 90.00 | -1552.335 eV | 0.54% | 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.