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) | 7.295 | 12.439 | 18.931 | 90.00 | 106.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.548 | 12.143 | 18.150 | 90.00 | 103.03 | 90.00 | -1060.869 eV | 1.98% | Download CIF |
| MACE-OFF | P21/c (14) | 7.126 | 12.210 | 18.822 | 90.00 | 106.98 | 90.00 | -124053.954 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 7.297 | 12.444 | 18.939 | 90.00 | 106.44 | 90.00 | -1054.281 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.617 | 12.064 | 18.099 | 90.00 | 103.17 | 90.00 | -1060.882 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.125 | 12.181 | 18.656 | 90.00 | 106.42 | 90.00 | -124053.959 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.343 | 12.414 | 18.862 | 90.00 | 106.00 | 90.00 | -1054.196 eV | 0.24% | 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.