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) | 7.500 | 10.086 | 11.445 | 79.10 | 79.14 | 83.79 | - | - | Download CIF |
| MACE | P-1 (2) | 7.526 | 9.829 | 11.107 | 79.41 | 77.74 | 84.34 | -539.158 eV | 1.18% | Download CIF |
| MACE-OFF | P-1 (2) | 7.216 | 9.789 | 11.125 | 79.45 | 80.42 | 86.56 | -58935.033 kJ/mol | 2.00% | Download CIF |
| UMA Best | P-1 (2) | 7.502 | 10.095 | 11.451 | 79.11 | 79.16 | 83.82 | -536.834 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.861 | 10.367 | 10.914 | 75.40 | 76.87 | 76.55 | -539.141 eV | 3.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.253 | 9.868 | 10.868 | 79.34 | 81.09 | 86.38 | -58935.025 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.597 | 10.529 | 11.162 | 78.06 | 79.98 | 78.54 | -536.712 eV | 2.02% | 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.