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) | 12.838 | 6.572 | 9.869 | 90.00 | 103.57 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.838 | 6.572 | 9.869 | 90.00 | 103.57 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.510 | 6.266 | 9.840 | 90.00 | 98.54 | 90.00 | -102085.816 kJ/mol | 1.71% | Download CIF |
| UMA | P21/c (14) | 12.983 | 6.638 | 9.986 | 90.00 | 103.55 | 90.00 | -486.059 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.838 | 6.572 | 9.869 | 90.00 | 103.57 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.515 | 6.261 | 9.829 | 90.00 | 98.48 | 90.00 | -102085.819 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.103 | 6.564 | 9.998 | 90.00 | 104.00 | 90.00 | -486.021 eV | 0.62% | 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.