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 (4) | 8.775 | 7.645 | 12.223 | 90.00 | 106.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.020 | 7.340 | 11.923 | 90.00 | 103.10 | 90.00 | -506.923 eV | 2.87% | Download CIF |
| MACE-OFF | P21 (4) | 8.673 | 7.542 | 11.926 | 90.00 | 106.02 | 90.00 | -61125.781 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 8.784 | 7.654 | 12.240 | 90.00 | 106.94 | 90.00 | -503.913 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 8.097 | 7.529 | 12.446 | 90.00 | 108.64 | 90.00 | -506.498 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.166 | 7.762 | 12.315 | 90.00 | 109.35 | 90.00 | -61125.625 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21 (4) | 8.349 | 7.911 | 12.445 | 90.00 | 109.36 | 90.00 | -503.761 eV | 1.91% | 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.