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 | P21/c (14) | 7.604 | 13.817 | 20.545 | 90.00 | 109.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.522 | 13.560 | 20.094 | 90.00 | 110.34 | 90.00 | -1329.950 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.380 | 13.601 | 19.894 | 90.00 | 107.93 | 90.00 | -145789.489 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 7.606 | 13.827 | 20.554 | 90.00 | 109.45 | 90.00 | -1324.448 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.464 | 13.569 | 20.193 | 90.00 | 110.68 | 90.00 | -1329.925 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.318 | 13.608 | 20.070 | 90.00 | 108.43 | 90.00 | -145789.388 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.503 | 13.815 | 20.529 | 90.00 | 109.93 | 90.00 | -1324.337 eV | 0.28% | 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.