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) | 20.149 | 7.971 | 12.998 | 90.00 | 93.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.730 | 7.977 | 13.541 | 90.00 | 102.37 | 90.00 | -1378.411 eV | 2.69% | Download CIF |
| MACE-OFF | P21/c (14) | 20.028 | 7.996 | 12.724 | 90.00 | 94.65 | 90.00 | -159466.190 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 20.160 | 7.974 | 13.004 | 90.00 | 93.62 | 90.00 | -1372.838 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.878 | 7.921 | 13.505 | 90.00 | 104.91 | 90.00 | -1378.376 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.612 | 7.996 | 13.063 | 90.00 | 104.96 | 90.00 | -159465.982 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.645 | 7.845 | 13.137 | 90.00 | 94.17 | 90.00 | -1372.707 eV | 0.90% | 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.