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) | 13.063 | 10.116 | 20.323 | 90.00 | 124.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.633 | 9.836 | 20.002 | 90.00 | 124.37 | 90.00 | -1432.459 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 12.936 | 9.620 | 20.354 | 90.00 | 125.69 | 90.00 | -159548.519 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 13.021 | 9.992 | 20.396 | 90.00 | 124.89 | 90.00 | -1426.902 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.473 | 9.788 | 20.011 | 90.00 | 123.01 | 90.00 | -1432.447 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.844 | 9.544 | 20.322 | 90.00 | 124.44 | 90.00 | -159548.472 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.870 | 9.780 | 20.388 | 90.00 | 122.96 | 90.00 | -1426.808 eV | 1.01% | 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.