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 | C2/c (15) | 15.917 | 8.682 | 8.521 | 90.00 | 103.29 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.510 | 8.445 | 8.505 | 90.00 | 104.09 | 90.00 | -775.518 eV | 1.18% | Download CIF |
| MACE-OFF | C2/c (15) | 15.068 | 8.468 | 8.530 | 90.00 | 102.42 | 90.00 | -123249.205 kJ/mol | 1.40% | Download CIF |
| UMA Best | C2/c (15) | 15.971 | 8.601 | 8.882 | 90.00 | 103.64 | 90.00 | -771.956 eV | 0.95% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.345 | 8.478 | 9.326 | 63.17 | 77.37 | 89.97 | -387.736 eV | 14.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.533 | 8.536 | 8.757 | 101.56 | 118.58 | 90.15 | -61624.716 kJ/mol | 10.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.611 | 8.718 | 9.112 | 79.68 | 62.70 | 88.92 | -385.967 eV | 13.69% | 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.