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) | 14.343 | 7.729 | 18.985 | 90.00 | 129.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.811 | 7.868 | 18.226 | 90.00 | 130.10 | 90.00 | -1091.001 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 14.254 | 7.573 | 18.722 | 90.00 | 129.33 | 90.00 | -136431.984 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 14.374 | 7.617 | 18.904 | 90.00 | 129.15 | 90.00 | -1082.719 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.442 | 8.110 | 17.839 | 90.00 | 129.53 | 90.00 | -1090.848 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.846 | 7.363 | 18.678 | 90.00 | 128.46 | 90.00 | -136432.091 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.449 | 7.725 | 18.819 | 90.00 | 130.56 | 90.00 | -1082.746 eV | 0.40% | 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.