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) | 14.115 | 7.437 | 16.158 | 90.00 | 90.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.556 | 7.229 | 15.764 | 90.00 | 91.14 | 90.00 | -1058.086 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 13.971 | 7.044 | 15.948 | 90.00 | 91.26 | 90.00 | -144790.772 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 14.124 | 7.437 | 16.165 | 90.00 | 90.85 | 90.00 | -1054.139 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.568 | 7.114 | 16.079 | 90.00 | 92.32 | 90.00 | -1058.047 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.850 | 6.895 | 16.120 | 90.00 | 92.27 | 90.00 | -144790.855 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.087 | 7.088 | 16.405 | 90.00 | 92.12 | 90.00 | -1054.030 eV | 1.19% | 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.