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) | 10.747 | 17.856 | 11.356 | 90.00 | 118.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.239 | 17.471 | 10.835 | 90.00 | 118.52 | 90.00 | -1231.583 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 10.431 | 17.422 | 11.032 | 90.00 | 118.03 | 90.00 | -118106.663 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 10.749 | 17.860 | 11.359 | 90.00 | 118.87 | 90.00 | -1226.433 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.367 | 17.451 | 10.940 | 90.00 | 118.83 | 90.00 | -1230.891 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.599 | 17.562 | 10.963 | 90.00 | 117.54 | 90.00 | -118106.372 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.845 | 17.791 | 11.206 | 90.00 | 118.27 | 90.00 | -1226.161 eV | 0.49% | 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.