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) | 6.709 | 8.815 | 12.200 | 72.91 | 87.72 | 88.72 | - | - | Download CIF |
| MACE | P-1 (2) | 6.560 | 8.587 | 12.597 | 108.31 | 93.90 | 91.21 | -466.289 eV | 5.43% | Download CIF |
| MACE-OFF | P-1 (2) | 6.671 | 8.627 | 11.956 | 72.98 | 88.48 | 89.10 | -56881.813 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 6.709 | 8.812 | 12.196 | 72.83 | 87.77 | 88.87 | -464.640 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.960 | 8.193 | 12.432 | 99.20 | 100.56 | 93.80 | -466.325 eV | 6.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.982 | 8.565 | 11.261 | 77.05 | 82.74 | 88.52 | -56881.868 kJ/mol | 3.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.800 | 8.717 | 11.815 | 103.06 | 95.38 | 90.69 | -464.641 eV | 4.62% | 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.