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) | 19.481 | 8.620 | 10.814 | 90.00 | 99.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.886 | 8.863 | 10.353 | 90.00 | 98.98 | 90.00 | -1171.474 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 19.066 | 8.516 | 10.661 | 90.00 | 99.33 | 90.00 | -174789.527 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 19.577 | 8.670 | 10.874 | 90.00 | 99.46 | 90.00 | -1166.762 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.901 | 8.859 | 10.349 | 90.00 | 99.01 | 90.00 | -1171.475 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.090 | 8.493 | 10.648 | 90.00 | 99.29 | 90.00 | -174789.532 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.700 | 8.663 | 10.893 | 90.00 | 99.70 | 90.00 | -1166.758 eV | 0.42% | 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.