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) | 9.384 | 17.306 | 19.293 | 90.00 | 108.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.254 | 16.362 | 19.211 | 90.00 | 109.01 | 90.00 | -2005.728 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 9.233 | 16.643 | 18.877 | 90.00 | 107.94 | 90.00 | -194185.951 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 9.348 | 17.166 | 19.263 | 90.00 | 108.02 | 90.00 | -1994.074 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.290 | 16.218 | 19.186 | 90.00 | 108.78 | 90.00 | -2005.718 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.334 | 16.422 | 18.816 | 90.00 | 107.96 | 90.00 | -194186.010 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.449 | 16.703 | 19.181 | 90.00 | 108.38 | 90.00 | -1993.967 eV | 0.82% | 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.