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 | P21/c (14) | 11.953 | 8.091 | 12.421 | 90.00 | 108.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.869 | 10.266 | 11.371 | 90.00 | 100.41 | 90.00 | -790.727 eV | 9.52% | Download CIF |
| MACE-OFF | P21/c (14) | 11.772 | 8.103 | 12.303 | 90.00 | 107.74 | 90.00 | -99311.126 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 11.962 | 8.094 | 12.431 | 90.00 | 108.27 | 90.00 | -787.175 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.868 | 10.265 | 11.372 | 90.00 | 100.37 | 90.00 | -790.727 eV | 9.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.744 | 8.168 | 12.069 | 90.00 | 104.72 | 90.00 | -99311.043 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.109 | 8.126 | 12.165 | 90.00 | 105.73 | 90.00 | -787.092 eV | 0.87% | 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.