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 (4) | 7.109 | 24.496 | 14.086 | 90.00 | 99.86 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.990 | 23.973 | 13.949 | 90.00 | 99.46 | 90.00 | -1569.471 eV | 0.84% | Download CIF |
| MACE-OFF | P21 (4) | 7.022 | 23.904 | 13.626 | 90.00 | 99.50 | 90.00 | -182936.929 kJ/mol | 1.18% | Download CIF |
| UMA | P21 (4) | 7.060 | 24.384 | 14.018 | 90.00 | 99.94 | 90.00 | -1560.597 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 6.896 | 23.888 | 14.038 | 90.00 | 99.59 | 90.00 | -1569.457 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.995 | 23.952 | 13.667 | 90.00 | 100.16 | 90.00 | -182936.866 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA Best | P21 (4) | 7.057 | 24.432 | 14.054 | 90.00 | 100.07 | 90.00 | -1560.335 eV | 0.22% | 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.