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) | 10.327 | 13.962 | 7.444 | 90.00 | 99.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.180 | 13.713 | 7.406 | 90.00 | 98.33 | 90.00 | -721.547 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 10.281 | 13.600 | 7.324 | 90.00 | 101.58 | 90.00 | -82947.446 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 10.324 | 13.971 | 7.445 | 90.00 | 99.46 | 90.00 | -719.378 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.245 | 13.600 | 7.238 | 90.00 | 92.97 | 90.00 | -721.603 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.317 | 13.293 | 7.404 | 90.00 | 102.41 | 90.00 | -82947.345 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.239 | 13.696 | 7.648 | 90.00 | 101.50 | 90.00 | -719.254 eV | 1.10% | 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.