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) | 7.881 | 8.662 | 20.336 | 90.00 | 107.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.698 | 9.184 | 20.689 | 90.00 | 110.25 | 90.00 | -843.190 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 7.845 | 8.479 | 20.234 | 90.00 | 106.76 | 90.00 | -127323.846 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 7.950 | 8.860 | 20.330 | 90.00 | 107.20 | 90.00 | -842.124 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.683 | 9.190 | 20.703 | 90.00 | 110.05 | 90.00 | -843.187 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.865 | 8.404 | 20.225 | 90.00 | 105.35 | 90.00 | -127323.888 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.967 | 8.811 | 20.373 | 90.00 | 106.39 | 90.00 | -842.112 eV | 0.57% | 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.