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) | 13.944 | 6.957 | 12.819 | 90.00 | 117.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.793 | 7.163 | 14.684 | 90.00 | 118.15 | 90.00 | -672.345 eV | 5.56% | Download CIF |
| MACE-OFF | P21/c (14) | 12.548 | 7.373 | 12.587 | 90.00 | 115.67 | 90.00 | -115664.656 kJ/mol | 3.12% | Download CIF |
| UMA Best | P21/c (14) | 14.032 | 7.010 | 12.903 | 90.00 | 117.09 | 90.00 | -668.277 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.245 | 3.475 | 21.762 | 90.00 | 117.82 | 90.00 | -671.803 eV | 22.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.440 | 4.334 | 18.302 | 90.00 | 106.34 | 90.00 | -115663.878 kJ/mol | 15.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.886 | 4.312 | 18.613 | 90.00 | 108.47 | 90.00 | -667.109 eV | 15.82% | 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.