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) | 18.728 | 7.137 | 18.265 | 90.00 | 111.37 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.093 | 7.193 | 18.421 | 90.00 | 113.34 | 90.00 | -1520.867 eV | 0.78% | Download CIF |
| MACE-OFF | C2/c (15) | 18.349 | 7.184 | 17.819 | 90.00 | 112.03 | 90.00 | -176359.061 kJ/mol | 0.92% | Download CIF |
| UMA Best | C2/c (15) | 18.800 | 7.190 | 18.396 | 90.00 | 111.25 | 90.00 | -1511.137 eV | 0.32% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.244 | 7.127 | 18.771 | 90.00 | 108.28 | 90.00 | -760.234 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.098 | 7.348 | 17.944 | 90.00 | 107.69 | 90.00 | -88179.141 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.159 | 9.968 | 18.595 | 75.31 | 78.90 | 68.96 | -755.442 eV | 23.52% | 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.