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) | 8.747 | 11.114 | 13.238 | 105.88 | 91.47 | 101.15 | - | - | Download CIF |
| MACE | P-1 (2) | 8.335 | 11.104 | 12.925 | 106.02 | 91.27 | 103.35 | -788.795 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 8.585 | 10.882 | 12.864 | 106.38 | 91.38 | 101.32 | -83409.575 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 8.652 | 11.013 | 13.072 | 105.82 | 91.38 | 101.24 | -787.165 eV | 0.56% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.571 | 10.518 | 13.122 | 108.41 | 96.01 | 100.21 | -788.875 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.621 | 10.629 | 13.155 | 109.88 | 95.91 | 100.19 | -83409.623 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.726 | 10.796 | 13.421 | 109.80 | 95.40 | 100.01 | -787.153 eV | 1.58% | 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.