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) | 7.053 | 15.579 | 6.807 | 90.00 | 99.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.863 | 14.977 | 6.859 | 90.00 | 101.31 | 90.00 | -507.728 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 7.031 | 15.465 | 6.775 | 90.00 | 99.82 | 90.00 | -67889.021 kJ/mol | 0.28% | Download CIF |
| UMA Best | P21/c (14) | 7.069 | 15.627 | 6.857 | 90.00 | 99.84 | 90.00 | -505.409 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.860 | 14.964 | 6.881 | 90.00 | 101.71 | 90.00 | -507.731 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.038 | 15.446 | 6.697 | 90.00 | 100.91 | 90.00 | -67889.012 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.022 | 15.798 | 6.869 | 90.00 | 99.90 | 90.00 | -505.328 eV | 0.49% | 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.