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) | 9.653 | 11.043 | 20.502 | 90.00 | 107.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.804 | 10.945 | 19.608 | 90.00 | 108.94 | 90.00 | -1387.896 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 9.402 | 10.722 | 19.816 | 90.00 | 108.18 | 90.00 | -157994.999 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 9.607 | 11.023 | 20.323 | 90.00 | 108.27 | 90.00 | -1383.014 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.973 | 10.937 | 19.379 | 90.00 | 110.21 | 90.00 | -1387.874 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.678 | 10.808 | 19.300 | 90.00 | 110.04 | 90.00 | -157994.973 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.912 | 11.011 | 19.575 | 90.00 | 110.05 | 90.00 | -1382.968 eV | 1.50% | 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.