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) | 6.702 | 8.633 | 15.872 | 76.31 | 84.40 | 77.25 | - | - | Download CIF |
| MACE | P-1 (2) | 6.503 | 7.977 | 16.081 | 83.21 | 85.77 | 80.10 | -597.979 eV | 3.01% | Download CIF |
| MACE-OFF | P-1 (2) | 6.829 | 7.941 | 15.549 | 78.95 | 84.09 | 78.60 | -68334.299 kJ/mol | 2.39% | Download CIF |
| UMA Best | P-1 (2) | 6.705 | 8.634 | 15.887 | 76.32 | 84.39 | 77.26 | -594.749 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.569 | 7.702 | 16.616 | 78.83 | 89.03 | 76.97 | -598.092 eV | 3.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.979 | 7.719 | 15.781 | 80.11 | 85.89 | 76.83 | -68334.298 kJ/mol | 3.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.784 | 8.349 | 16.086 | 77.28 | 85.67 | 75.57 | -594.752 eV | 1.34% | 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.