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) | 8.748 | 9.972 | 18.744 | 100.79 | 94.44 | 102.46 | - | - | Download CIF |
| MACE | P-1 (2) | 9.019 | 9.343 | 18.426 | 97.35 | 97.47 | 100.17 | -1039.848 eV | 2.66% | Download CIF |
| MACE-OFF | P-1 (2) | 8.565 | 9.701 | 18.251 | 102.42 | 94.52 | 101.98 | -97424.387 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 8.740 | 9.906 | 18.653 | 100.99 | 94.56 | 102.50 | -1035.814 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.004 | 9.468 | 18.205 | 99.19 | 97.14 | 98.40 | -1039.606 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.822 | 9.499 | 17.974 | 100.83 | 96.46 | 98.63 | -97424.105 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.889 | 9.666 | 18.192 | 100.74 | 96.10 | 99.24 | -1035.686 eV | 1.73% | 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.