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 | P-1 (2) | 8.232 | 9.594 | 12.786 | 93.59 | 102.89 | 96.84 | - | - | Download CIF |
| MACE | P-1 (2) | 8.623 | 8.851 | 12.445 | 92.82 | 102.09 | 96.97 | -600.648 eV | 2.68% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.243 | 9.530 | 12.594 | 93.92 | 102.51 | 97.03 | -106053.599 kJ/mol | 0.47% | Download CIF |
| UMA | P-1 (2) | 8.335 | 9.675 | 12.908 | 93.84 | 102.80 | 96.73 | -596.427 eV | 0.55% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.646 | 8.776 | 12.600 | 93.49 | 101.45 | 97.42 | -600.645 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.571 | 9.300 | 12.461 | 94.33 | 103.66 | 99.98 | -106053.657 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.759 | 9.702 | 12.653 | 94.05 | 103.12 | 102.34 | -596.158 eV | 2.00% | 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.