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) | 8.683 | 9.256 | 12.071 | 94.24 | 97.25 | 107.39 | - | - | Download CIF |
| MACE | P-1 (2) | 8.563 | 9.188 | 11.914 | 94.22 | 97.42 | 107.44 | -618.749 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 7.736 | 8.139 | 12.539 | 96.14 | 94.09 | 115.96 | -69065.888 kJ/mol | 5.74% | Download CIF |
| UMA Best | P-1 (2) | 8.664 | 9.239 | 12.050 | 94.06 | 97.38 | 107.36 | -618.689 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.433 | 9.238 | 11.816 | 94.13 | 98.28 | 107.07 | -618.735 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.368 | 9.077 | 11.705 | 91.82 | 100.01 | 107.09 | -69742.715 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.612 | 9.246 | 11.967 | 93.31 | 97.96 | 107.43 | -618.649 eV | 0.45% | 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.