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) | 6.131 | 12.880 | 13.141 | 98.32 | 103.45 | 101.18 | - | - | Download CIF |
| MACE | P-1 (2) | 6.096 | 12.763 | 12.848 | 98.94 | 103.06 | 100.14 | -672.832 eV | 0.81% | Download CIF |
| MACE-OFF | P-1 (2) | 6.056 | 12.447 | 12.855 | 76.48 | 76.68 | 78.65 | -68871.791 kJ/mol | 7.72% | Download CIF |
| UMA Best | P-1 (2) | 6.134 | 12.883 | 13.144 | 98.32 | 103.45 | 101.17 | -670.419 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.147 | 12.538 | 12.817 | 99.28 | 102.57 | 99.56 | -672.836 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.107 | 12.261 | 12.874 | 97.79 | 103.59 | 101.19 | -68871.799 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.139 | 12.578 | 13.213 | 97.38 | 103.26 | 101.24 | -670.423 eV | 0.61% | 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.