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) | 15.614 | 7.748 | 21.576 | 90.00 | 112.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.987 | 7.890 | 21.270 | 90.00 | 110.99 | 90.00 | -1614.767 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 15.558 | 7.767 | 21.367 | 90.00 | 112.66 | 90.00 | -214987.246 kJ/mol | 0.27% | Download CIF |
| UMA Best | P21/c (14) | 15.632 | 7.767 | 21.589 | 90.00 | 112.58 | 90.00 | -1607.175 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.435 | 7.791 | 21.204 | 90.00 | 111.93 | 90.00 | -1614.529 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.919 | 7.721 | 21.359 | 90.00 | 114.23 | 90.00 | -214987.128 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.099 | 7.822 | 21.463 | 90.00 | 114.45 | 90.00 | -1606.856 eV | 0.94% | 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.