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) | 8.081 | 7.990 | 19.924 | 90.00 | 107.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.027 | 7.778 | 20.013 | 90.00 | 106.93 | 90.00 | -775.962 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 7.722 | 7.910 | 19.835 | 90.00 | 108.80 | 90.00 | -101029.295 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 7.995 | 7.979 | 19.931 | 90.00 | 108.08 | 90.00 | -774.254 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.039 | 7.792 | 19.994 | 90.00 | 106.90 | 90.00 | -775.958 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.807 | 7.998 | 19.631 | 90.00 | 109.34 | 90.00 | -101029.254 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.024 | 8.054 | 19.807 | 90.00 | 108.81 | 90.00 | -774.190 eV | 0.44% | 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.