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) | 7.868 | 8.489 | 12.281 | 104.38 | 92.30 | 110.07 | - | - | Download CIF |
| MACE | P-1 (2) | 8.011 | 8.488 | 12.132 | 105.94 | 90.11 | 111.32 | -512.070 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 7.692 | 8.322 | 12.133 | 103.60 | 93.05 | 110.27 | -61977.821 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 7.874 | 8.496 | 12.299 | 104.35 | 92.38 | 110.05 | -511.363 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.518 | 8.785 | 11.400 | 91.49 | 104.08 | 112.62 | -512.092 eV | 5.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.729 | 8.223 | 11.936 | 102.30 | 94.21 | 109.26 | -61977.817 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.066 | 8.444 | 12.010 | 101.90 | 93.64 | 110.21 | -511.348 eV | 1.24% | 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.