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) | 7.105 | 8.238 | 8.476 | 93.87 | 94.28 | 90.83 | - | - | Download CIF |
| MACE | P-1 (2) | 6.838 | 8.299 | 8.674 | 84.60 | 89.66 | 84.57 | -330.232 eV | 3.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.889 | 7.965 | 8.298 | 94.74 | 92.41 | 91.95 | -40477.956 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 7.058 | 8.190 | 8.410 | 93.77 | 94.57 | 91.11 | -328.795 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.857 | 7.634 | 9.212 | 84.90 | 88.36 | 88.57 | -330.467 eV | 4.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.554 | 8.272 | 8.815 | 78.95 | 89.87 | 84.79 | -40477.845 kJ/mol | 4.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.687 | 8.588 | 8.768 | 81.22 | 89.34 | 85.99 | -328.554 eV | 4.34% | 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.