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) | 20.938 | 15.952 | 17.356 | 90.00 | 100.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.744 | 15.738 | 17.162 | 90.00 | 100.82 | 90.00 | -4150.259 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 20.832 | 15.817 | 17.167 | 90.00 | 100.56 | 90.00 | -425753.399 kJ/mol | 0.43% | Download CIF |
| UMA Best | P21/c (14) | 20.940 | 15.953 | 17.357 | 90.00 | 100.83 | 90.00 | -4127.687 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.522 | 15.891 | 16.914 | 90.00 | 100.95 | 90.00 | -4150.225 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.696 | 15.830 | 16.983 | 90.00 | 100.94 | 90.00 | -425753.440 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.030 | 16.337 | 16.853 | 90.00 | 99.06 | 90.00 | -4126.973 eV | 1.12% | 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.