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) | 10.877 | 19.402 | 13.062 | 90.00 | 107.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.872 | 19.389 | 13.055 | 90.00 | 107.93 | 90.00 | -1703.688 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 10.369 | 19.207 | 12.917 | 90.00 | 108.56 | 90.00 | -174638.893 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 10.872 | 19.403 | 13.054 | 90.00 | 107.90 | 90.00 | -1697.330 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.542 | 19.742 | 13.351 | 90.00 | 110.80 | 90.00 | -1703.496 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.025 | 19.683 | 13.674 | 90.00 | 112.29 | 90.00 | -174638.408 kJ/mol | 2.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.567 | 19.871 | 13.484 | 90.00 | 110.96 | 90.00 | -1696.866 eV | 1.70% | 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.