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) | 12.293 | 6.777 | 14.858 | 90.00 | 107.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.211 | 6.592 | 14.855 | 90.00 | 106.36 | 90.00 | -835.787 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 11.954 | 6.849 | 14.068 | 90.00 | 104.69 | 90.00 | -92837.641 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 12.299 | 6.775 | 14.849 | 90.00 | 107.37 | 90.00 | -831.985 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.136 | 6.588 | 14.929 | 90.00 | 106.96 | 90.00 | -835.476 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.216 | 6.632 | 14.491 | 90.00 | 108.60 | 90.00 | -92837.523 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.408 | 6.707 | 14.840 | 90.00 | 108.24 | 90.00 | -831.935 eV | 0.43% | 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.