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) | 12.964 | 6.301 | 12.468 | 90.00 | 95.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.611 | 6.348 | 11.976 | 90.00 | 93.05 | 90.00 | -646.278 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 12.964 | 6.176 | 12.029 | 90.00 | 94.72 | 90.00 | -84571.574 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 12.950 | 6.266 | 12.371 | 90.00 | 95.78 | 90.00 | -642.355 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.572 | 6.859 | 11.271 | 90.00 | 94.79 | 90.00 | -646.275 eV | 3.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.737 | 6.457 | 11.577 | 90.00 | 97.14 | 90.00 | -84571.593 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.760 | 6.582 | 11.846 | 90.00 | 98.97 | 90.00 | -642.243 eV | 2.13% | 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.