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) | 9.468 | 9.681 | 10.234 | 93.09 | 94.94 | 110.49 | - | - | Download CIF |
| MACE | P-1 (2) | 9.388 | 9.524 | 9.780 | 90.98 | 96.20 | 113.70 | -570.798 eV | 1.76% | Download CIF |
| MACE-OFF | P-1 (2) | 9.145 | 9.219 | 10.111 | 92.23 | 94.64 | 112.79 | -68487.926 kJ/mol | 1.88% | Download CIF |
| UMA Best | P-1 (2) | 9.468 | 9.678 | 10.230 | 93.07 | 94.95 | 110.57 | -569.515 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.418 | 9.507 | 10.017 | 92.09 | 96.29 | 113.33 | -570.672 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.044 | 9.108 | 10.383 | 93.19 | 95.23 | 111.67 | -68487.884 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.401 | 9.533 | 10.353 | 93.41 | 95.42 | 111.43 | -569.505 eV | 0.73% | 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.