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) | 6.902 | 13.182 | 11.543 | 90.00 | 114.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.899 | 13.182 | 11.591 | 90.00 | 114.37 | 90.00 | -675.588 eV | 0.08% | Download CIF |
| MACE-OFF | P21/c (14) | 6.548 | 13.035 | 11.079 | 90.00 | 112.92 | 90.00 | -60789.359 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 6.904 | 13.189 | 11.545 | 90.00 | 114.43 | 90.00 | -672.703 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.726 | 13.025 | 11.819 | 90.00 | 111.85 | 90.00 | -675.460 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.486 | 12.890 | 11.163 | 90.00 | 111.66 | 90.00 | -60789.336 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.765 | 13.046 | 11.549 | 90.00 | 112.49 | 90.00 | -672.668 eV | 0.69% | 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.