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) | 17.134 | 9.368 | 12.539 | 90.00 | 107.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.034 | 8.637 | 14.147 | 90.00 | 111.51 | 90.00 | -1192.880 eV | 3.92% | Download CIF |
| MACE-OFF | P21/c (14) | 19.003 | 9.231 | 12.693 | 90.00 | 103.51 | 90.00 | -212103.659 kJ/mol | 2.63% | Download CIF |
| UMA | P21/c (14) | 18.916 | 9.509 | 12.944 | 90.00 | 104.41 | 90.00 | -1189.339 eV | 2.80% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.991 | 9.336 | 13.184 | 90.00 | 106.83 | 90.00 | -1195.244 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 17.445 | 9.526 | 12.268 | 90.00 | 103.90 | 90.00 | -212105.393 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.867 | 9.532 | 12.808 | 90.00 | 107.27 | 90.00 | -1190.265 eV | 1.37% | 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.