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) | 5.578 | 15.674 | 19.031 | 107.92 | 90.11 | 99.87 | - | - | Download CIF |
| MACE | P-1 (2) | 5.539 | 15.554 | 18.887 | 72.08 | 89.78 | 80.25 | -1064.096 eV | 5.54% | Download CIF |
| MACE-OFF | P-1 (2) | 5.392 | 15.057 | 19.109 | 108.31 | 91.89 | 99.02 | -98588.201 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 5.581 | 15.681 | 19.048 | 107.94 | 90.15 | 99.85 | -1061.894 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.438 | 15.502 | 19.106 | 109.04 | 90.57 | 97.12 | -1063.995 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.352 | 15.103 | 19.219 | 108.95 | 91.59 | 97.61 | -98588.160 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.487 | 15.660 | 19.292 | 109.11 | 90.51 | 97.44 | -1061.844 eV | 0.89% | 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.