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) | 9.062 | 14.959 | 9.896 | 90.00 | 97.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.011 | 14.871 | 9.730 | 90.00 | 95.25 | 90.00 | -836.960 eV | 0.69% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.971 | 14.934 | 9.912 | 90.00 | 97.85 | 90.00 | -154999.758 kJ/mol | 0.24% | Download CIF |
| UMA | P21/c (14) | 9.186 | 15.144 | 10.015 | 90.00 | 97.52 | 90.00 | -837.755 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.701 | 16.099 | 9.554 | 90.00 | 103.78 | 90.00 | -838.570 eV | 3.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.925 | 15.018 | 9.948 | 90.00 | 96.34 | 90.00 | -154999.830 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.093 | 15.435 | 10.160 | 90.00 | 101.95 | 90.00 | -837.525 eV | 1.43% | 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.