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) | 13.446 | 7.848 | 7.833 | 90.00 | 103.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.517 | 8.008 | 7.942 | 90.00 | 102.29 | 90.00 | -536.440 eV | 0.76% | Download CIF |
| MACE-OFF Best | P21/c (14) | 13.441 | 7.834 | 7.819 | 90.00 | 103.26 | 90.00 | -81917.021 kJ/mol | 0.08% | Download CIF |
| UMA | P21/c (14) | 13.553 | 7.908 | 7.997 | 90.00 | 101.69 | 90.00 | -537.029 eV | 0.77% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.642 | 8.044 | 7.873 | 90.00 | 100.41 | 90.00 | -536.444 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.212 | 7.762 | 7.310 | 90.00 | 100.02 | 90.00 | -81917.090 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.183 | 7.866 | 7.665 | 90.00 | 98.75 | 90.00 | -536.994 eV | 1.74% | 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.