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) | 13.275 | 18.798 | 9.174 | 90.00 | 95.68 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.275 | 18.798 | 9.174 | 90.00 | 95.68 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.913 | 18.810 | 8.855 | 90.00 | 93.91 | 90.00 | -166113.775 kJ/mol | 1.21% | Download CIF |
| UMA | P21/c (14) | 13.278 | 18.805 | 9.177 | 90.00 | 95.65 | 90.00 | -1526.855 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.275 | 18.798 | 9.174 | 90.00 | 95.68 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.404 | 19.323 | 8.384 | 90.00 | 96.53 | 90.00 | -166113.642 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.906 | 19.029 | 8.679 | 90.00 | 99.40 | 90.00 | -1526.319 eV | 2.24% | 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.