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) | 10.011 | 10.508 | 15.830 | 90.00 | 108.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.102 | 10.532 | 16.205 | 90.00 | 110.91 | 90.00 | -1101.140 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 9.779 | 10.342 | 15.405 | 90.00 | 107.25 | 90.00 | -122889.676 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 10.014 | 10.512 | 15.831 | 90.00 | 108.10 | 90.00 | -1099.106 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.161 | 10.387 | 16.115 | 90.00 | 109.97 | 90.00 | -1100.845 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.912 | 10.289 | 15.305 | 90.00 | 107.26 | 90.00 | -122889.629 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.121 | 10.454 | 15.609 | 90.00 | 108.24 | 90.00 | -1099.041 eV | 0.51% | 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.