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) | 4.875 | 11.081 | 11.647 | 90.00 | 108.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.253 | 7.977 | 13.056 | 90.00 | 112.29 | 90.00 | -389.646 eV | 8.34% | Download CIF |
| MACE-OFF | P21/c (14) | 4.934 | 10.512 | 11.648 | 90.00 | 109.11 | 90.00 | -55375.337 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 4.910 | 11.187 | 11.756 | 90.00 | 108.30 | 90.00 | -387.266 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.156 | 13.270 | 8.780 | 90.00 | 117.75 | 90.00 | -388.683 eV | 9.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.173 | 13.563 | 8.771 | 90.00 | 117.79 | 90.00 | -55375.253 kJ/mol | 9.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.215 | 14.196 | 9.157 | 90.00 | 118.34 | 90.00 | -386.816 eV | 10.33% | 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.