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) | 8.585 | 9.831 | 17.870 | 86.77 | 84.26 | 74.58 | - | - | Download CIF |
| MACE | P-1 (2) | 8.348 | 9.736 | 18.413 | 84.43 | 81.18 | 76.32 | -1011.418 eV | 1.79% | Download CIF |
| MACE-OFF | P-1 (2) | 8.420 | 9.600 | 17.603 | 86.37 | 84.07 | 73.67 | -96010.152 kJ/mol | 1.10% | Download CIF |
| UMA Best | P-1 (2) | 8.588 | 9.837 | 17.878 | 86.77 | 84.26 | 74.58 | -1006.042 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.158 | 9.592 | 18.894 | 83.99 | 81.81 | 75.25 | -1011.389 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.035 | 9.443 | 18.787 | 83.15 | 81.64 | 73.96 | -96009.692 kJ/mol | 3.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.221 | 9.705 | 19.059 | 84.39 | 82.24 | 75.00 | -1005.685 eV | 2.47% | 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.