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) | 7.339 | 9.375 | 11.678 | 110.68 | 92.77 | 107.27 | - | - | Download CIF |
| MACE | P-1 (2) | 7.145 | 9.174 | 11.996 | 110.51 | 92.29 | 108.00 | -465.337 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.158 | 9.283 | 11.571 | 110.27 | 94.17 | 106.45 | -53923.853 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 7.342 | 9.383 | 11.695 | 110.71 | 92.78 | 107.25 | -463.877 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.040 | 9.178 | 12.039 | 110.56 | 91.90 | 108.05 | -465.334 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.934 | 9.335 | 11.806 | 110.65 | 93.02 | 105.71 | -53923.843 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.111 | 9.378 | 11.961 | 110.59 | 91.77 | 107.00 | -463.840 eV | 1.05% | 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.