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) | 9.482 | 10.076 | 13.018 | 83.55 | 89.86 | 84.34 | - | - | Download CIF |
| MACE | P-1 (2) | 9.113 | 9.869 | 13.367 | 98.81 | 91.27 | 94.67 | -811.560 eV | 3.94% | Download CIF |
| MACE-OFF | P-1 (2) | 9.144 | 9.877 | 12.848 | 95.98 | 90.46 | 96.15 | -80503.350 kJ/mol | 3.44% | Download CIF |
| UMA Best | P-1 (2) | 9.407 | 10.068 | 12.969 | 83.39 | 89.95 | 84.49 | -807.872 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.075 | 9.838 | 13.639 | 99.35 | 92.65 | 93.61 | -811.586 eV | 4.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.095 | 9.826 | 13.117 | 97.27 | 93.09 | 94.17 | -80503.299 kJ/mol | 3.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.325 | 9.988 | 13.342 | 97.43 | 92.35 | 94.02 | -807.818 eV | 3.25% | 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.