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) | 7.094 | 9.185 | 15.481 | 90.00 | 106.31 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.134 | 9.299 | 15.367 | 90.00 | 103.36 | 90.00 | -602.177 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 6.932 | 9.362 | 15.492 | 90.00 | 105.22 | 90.00 | -120422.663 kJ/mol | 0.82% | Download CIF |
| UMA | P21/c (14) | 7.303 | 9.459 | 15.854 | 90.00 | 106.75 | 90.00 | -600.082 eV | 1.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.937 | 9.421 | 16.392 | 90.00 | 106.79 | 90.00 | -601.372 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.419 | 9.722 | 16.252 | 90.00 | 105.73 | 90.00 | -120422.237 kJ/mol | 3.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.692 | 9.954 | 16.865 | 90.00 | 105.80 | 90.00 | -599.544 eV | 3.88% | 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.