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) | 7.297 | 13.882 | 8.997 | 90.00 | 111.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.183 | 12.126 | 9.326 | 90.00 | 121.57 | 90.00 | -567.883 eV | 5.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.173 | 13.403 | 8.535 | 90.00 | 106.30 | 90.00 | -65780.433 kJ/mol | 2.20% | Download CIF |
| UMA Best | P21/c (14) | 7.337 | 13.920 | 8.974 | 90.00 | 111.67 | 90.00 | -567.823 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.187 | 12.675 | 9.058 | 90.00 | 122.90 | 90.00 | -567.815 eV | 4.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.371 | 13.130 | 8.679 | 90.00 | 111.20 | 90.00 | -65780.423 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.432 | 13.912 | 8.998 | 90.00 | 112.49 | 90.00 | -567.791 eV | 0.43% | 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.