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) | 9.449 | 7.268 | 20.189 | 90.00 | 93.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.404 | 6.775 | 19.446 | 90.00 | 92.46 | 90.00 | -969.122 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 9.335 | 6.876 | 20.176 | 90.00 | 93.13 | 90.00 | -123040.760 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 9.441 | 7.265 | 20.173 | 90.00 | 93.05 | 90.00 | -971.431 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.860 | 6.646 | 19.425 | 90.00 | 90.68 | 90.00 | -968.717 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.953 | 6.529 | 19.718 | 90.00 | 90.36 | 90.00 | -123040.623 kJ/mol | 3.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.903 | 6.853 | 19.838 | 90.00 | 90.92 | 90.00 | -971.214 eV | 2.24% | 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.