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) | 3.801 | 11.615 | 12.984 | 90.00 | 94.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.620 | 12.010 | 12.762 | 90.00 | 94.50 | 90.00 | -371.637 eV | 1.69% | Download CIF |
| MACE-OFF Best | P21/c (14) | 3.800 | 11.448 | 13.026 | 90.00 | 93.88 | 90.00 | -47573.329 kJ/mol | 0.40% | Download CIF |
| UMA | P21/c (14) | 3.862 | 11.709 | 13.134 | 90.00 | 94.82 | 90.00 | -369.584 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.673 | 12.332 | 12.284 | 90.00 | 93.49 | 90.00 | -371.616 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.035 | 12.338 | 11.252 | 90.00 | 91.75 | 90.00 | -47573.336 kJ/mol | 4.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.961 | 12.253 | 11.484 | 90.00 | 91.96 | 90.00 | -369.533 eV | 3.82% | 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.