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) | 6.112 | 12.871 | 14.661 | 112.09 | 94.48 | 101.94 | - | - | Download CIF |
| MACE | P-1 (2) | 6.056 | 12.576 | 14.112 | 110.58 | 93.73 | 100.70 | -679.669 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 5.993 | 12.648 | 14.285 | 111.26 | 95.42 | 101.01 | -73739.287 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 6.116 | 12.879 | 14.669 | 112.07 | 94.49 | 101.93 | -676.611 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.088 | 13.184 | 13.349 | 67.06 | 88.78 | 82.00 | -679.568 eV | 8.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.043 | 13.127 | 13.416 | 112.26 | 91.89 | 98.41 | -73739.292 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.212 | 13.294 | 13.777 | 113.63 | 90.62 | 98.50 | -676.442 eV | 2.65% | 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.