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 | 8.276 | 13.782 | 72.73 | 89.02 | 68.80 | - | - | Download CIF |
| MACE | P-1 (2) | 6.603 | 8.189 | 13.586 | 74.55 | 80.15 | 68.46 | -466.609 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 6.664 | 8.075 | 13.398 | 73.51 | 78.80 | 69.15 | -56884.346 kJ/mol | 2.03% | Download CIF |
| UMA Best | P-1 (2) | 6.698 | 8.276 | 13.789 | 72.58 | 88.95 | 68.87 | -466.072 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.644 | 8.097 | 13.533 | 76.09 | 81.06 | 68.11 | -466.621 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.780 | 8.025 | 13.278 | 73.88 | 79.21 | 68.74 | -56884.337 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.831 | 8.228 | 13.648 | 72.90 | 78.43 | 68.50 | -466.019 eV | 1.59% | 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.