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) | 8.849 | 9.365 | 13.119 | 103.16 | 92.61 | 100.35 | - | - | Download CIF |
| MACE | P-1 (2) | 8.760 | 9.154 | 13.300 | 104.05 | 93.25 | 99.36 | -721.919 eV | 1.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.731 | 9.060 | 12.816 | 105.65 | 93.34 | 98.71 | -73862.791 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 8.842 | 9.342 | 13.112 | 103.15 | 92.57 | 100.34 | -720.407 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.776 | 9.167 | 13.327 | 104.54 | 94.40 | 98.42 | -721.888 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.665 | 9.255 | 12.805 | 104.40 | 91.49 | 97.93 | -73862.670 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.801 | 9.337 | 13.095 | 104.18 | 92.51 | 98.21 | -720.334 eV | 0.47% | 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.