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) | 14.414 | 5.522 | 28.116 | 90.00 | 113.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.999 | 5.471 | 27.940 | 90.00 | 112.89 | 90.00 | -1342.380 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 14.151 | 5.324 | 27.498 | 90.00 | 112.96 | 90.00 | -135834.600 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 14.418 | 5.522 | 28.122 | 90.00 | 113.23 | 90.00 | -1336.249 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.078 | 5.522 | 27.701 | 90.00 | 112.56 | 90.00 | -1342.271 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.193 | 5.372 | 27.426 | 90.00 | 112.36 | 90.00 | -135834.523 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.364 | 5.461 | 28.011 | 90.00 | 112.09 | 90.00 | -1336.156 eV | 0.41% | 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.