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) | 21.745 | 5.184 | 12.174 | 90.00 | 104.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.798 | 5.328 | 11.482 | 90.00 | 104.57 | 90.00 | -816.166 eV | 1.49% | Download CIF |
| MACE-OFF Best | P21/c (14) | 21.411 | 5.080 | 12.137 | 90.00 | 104.81 | 90.00 | -171149.439 kJ/mol | 0.66% | Download CIF |
| UMA | P21/c (14) | 21.910 | 5.309 | 12.492 | 90.00 | 105.18 | 90.00 | -817.387 eV | 0.98% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.938 | 5.310 | 11.417 | 90.00 | 104.12 | 90.00 | -816.127 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.040 | 5.124 | 10.862 | 90.00 | 103.13 | 90.00 | -171149.409 kJ/mol | 3.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.611 | 5.384 | 11.890 | 90.00 | 103.98 | 90.00 | -817.317 eV | 1.79% | 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.