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 | P-1 (2) | 9.441 | 13.913 | 20.729 | 95.93 | 97.10 | 93.72 | - | - | Download CIF |
| MACE | P-1 (2) | 9.332 | 13.767 | 20.455 | 95.91 | 99.38 | 93.74 | -1833.923 eV | 0.80% | Download CIF |
| MACE-OFF | P-1 (2) | 9.294 | 13.791 | 20.330 | 95.65 | 97.80 | 93.66 | -211589.970 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 9.443 | 13.919 | 20.731 | 95.92 | 97.10 | 93.72 | -1827.969 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.512 | 13.735 | 20.080 | 94.87 | 98.39 | 94.42 | -1833.946 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.424 | 13.749 | 20.019 | 95.10 | 97.43 | 94.09 | -211589.983 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.640 | 13.850 | 20.359 | 94.59 | 96.68 | 94.91 | -1827.660 eV | 1.00% | 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.