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) | 6.892 | 8.220 | 17.591 | 89.32 | 80.18 | 80.82 | - | - | Download CIF |
| MACE | P-1 (2) | 6.535 | 7.888 | 17.600 | 86.48 | 79.58 | 81.48 | -645.661 eV | 1.92% | Download CIF |
| MACE-OFF | P-1 (2) | 6.651 | 7.878 | 17.171 | 90.78 | 99.48 | 97.58 | -66717.442 kJ/mol | 5.15% | Download CIF |
| UMA Best | P-1 (2) | 6.856 | 8.176 | 17.518 | 89.34 | 80.09 | 81.00 | -641.711 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.524 | 7.808 | 17.688 | 85.39 | 79.93 | 82.30 | -645.670 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.698 | 7.856 | 17.075 | 91.45 | 99.05 | 97.80 | -66717.442 kJ/mol | 5.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.869 | 8.089 | 17.253 | 90.15 | 98.99 | 98.80 | -641.709 eV | 4.12% | 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.