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) | 12.146 | 12.647 | 7.812 | 90.00 | 94.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.811 | 12.769 | 7.190 | 90.00 | 94.61 | 90.00 | -779.062 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 11.937 | 12.408 | 7.399 | 90.00 | 95.01 | 90.00 | -89368.801 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 12.149 | 12.656 | 7.810 | 90.00 | 94.33 | 90.00 | -776.066 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.906 | 12.729 | 7.144 | 90.00 | 95.52 | 90.00 | -779.050 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.171 | 12.119 | 7.464 | 90.00 | 96.45 | 90.00 | -89368.793 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.295 | 12.268 | 7.737 | 90.00 | 96.02 | 90.00 | -776.029 eV | 1.02% | 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.