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) | 16.224 | 13.692 | 13.256 | 90.00 | 109.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.563 | 13.551 | 12.911 | 90.00 | 111.09 | 90.00 | -1847.013 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 16.150 | 13.407 | 13.037 | 90.00 | 110.46 | 90.00 | -209837.923 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 16.228 | 13.695 | 13.259 | 90.00 | 109.67 | 90.00 | -1839.218 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.757 | 13.429 | 13.030 | 90.00 | 111.90 | 90.00 | -1847.026 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.377 | 13.212 | 13.133 | 90.00 | 111.11 | 90.00 | -209837.877 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.562 | 13.427 | 13.496 | 90.00 | 110.75 | 90.00 | -1838.870 eV | 1.07% | 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.