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) | 13.241 | 7.611 | 21.535 | 90.00 | 121.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.997 | 7.327 | 20.999 | 90.00 | 119.31 | 90.00 | -1229.087 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 12.846 | 7.221 | 21.580 | 90.00 | 122.13 | 90.00 | -125107.155 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 13.224 | 7.492 | 21.557 | 90.00 | 121.52 | 90.00 | -1223.915 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.006 | 7.266 | 21.177 | 90.00 | 119.76 | 90.00 | -1228.956 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.249 | 7.207 | 21.527 | 90.00 | 123.24 | 90.00 | -125106.926 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.458 | 7.406 | 21.663 | 90.00 | 123.22 | 90.00 | -1223.863 eV | 1.00% | 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.