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) | 8.980 | 13.021 | 13.710 | 90.88 | 108.59 | 102.26 | - | - | Download CIF |
| MACE | P-1 (2) | 8.716 | 12.379 | 14.088 | 81.26 | 73.52 | 80.87 | -995.858 eV | 7.89% | Download CIF |
| MACE-OFF | P-1 (2) | 8.415 | 12.965 | 13.477 | 90.96 | 105.55 | 100.05 | -123703.034 kJ/mol | 1.90% | Download CIF |
| UMA Best | P-1 (2) | 8.982 | 13.025 | 13.709 | 90.90 | 108.56 | 102.24 | -993.077 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.629 | 12.457 | 14.122 | 81.29 | 73.76 | 80.59 | -995.858 eV | 7.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.518 | 13.016 | 13.368 | 91.75 | 105.65 | 101.68 | -123702.940 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.789 | 13.278 | 13.530 | 91.02 | 107.71 | 103.49 | -992.990 eV | 1.11% | 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.