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) | 10.979 | 11.048 | 12.427 | 69.17 | 82.98 | 74.19 | - | - | Download CIF |
| MACE Best | P-1 (2) | 10.699 | 10.998 | 12.252 | 69.14 | 82.02 | 74.28 | -893.246 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 10.519 | 10.696 | 12.172 | 81.98 | 69.34 | 75.53 | -94715.703 kJ/mol | 4.14% | Download CIF |
| UMA | P-1 (2) | 10.836 | 10.927 | 12.387 | 82.63 | 69.17 | 74.72 | -891.198 eV | 3.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.942 | 11.260 | 11.961 | 72.99 | 85.56 | 86.77 | -893.185 eV | 4.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.966 | 10.906 | 12.083 | 71.64 | 85.54 | 88.04 | -94715.587 kJ/mol | 3.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.108 | 11.157 | 12.245 | 71.67 | 86.47 | 87.52 | -891.041 eV | 3.52% | 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.