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) | 7.873 | 12.568 | 13.116 | 97.55 | 103.18 | 102.84 | - | - | Download CIF |
| MACE | P-1 (2) | 7.935 | 12.630 | 12.816 | 94.47 | 104.63 | 108.23 | -766.701 eV | 1.51% | Download CIF |
| MACE-OFF | P-1 (2) | 7.796 | 12.094 | 12.696 | 98.90 | 102.78 | 104.03 | -96364.969 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 7.838 | 12.445 | 12.948 | 97.91 | 103.00 | 103.02 | -762.539 eV | 0.52% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.940 | 12.622 | 12.818 | 76.43 | 75.39 | 71.71 | -766.703 eV | 8.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.826 | 12.048 | 12.656 | 99.44 | 103.38 | 103.31 | -96364.963 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.995 | 12.309 | 12.837 | 98.32 | 105.03 | 100.82 | -762.480 eV | 1.38% | 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.