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) | 11.222 | 10.338 | 19.855 | 90.00 | 123.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.930 | 10.464 | 19.370 | 90.00 | 122.84 | 90.00 | -1246.595 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 10.933 | 10.269 | 19.042 | 90.00 | 124.58 | 90.00 | -139491.535 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 11.184 | 10.342 | 19.686 | 90.00 | 124.26 | 90.00 | -1242.778 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.875 | 10.467 | 19.505 | 90.00 | 122.34 | 90.00 | -1246.634 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.105 | 10.356 | 18.786 | 90.00 | 125.72 | 90.00 | -139491.431 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.241 | 10.384 | 19.254 | 90.00 | 125.09 | 90.00 | -1242.672 eV | 0.74% | 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.