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) | 11.286 | 11.617 | 14.457 | 104.34 | 104.89 | 105.14 | - | - | Download CIF |
| MACE | P-1 (2) | 11.195 | 11.332 | 13.987 | 104.22 | 107.37 | 104.78 | -1077.238 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 10.820 | 11.398 | 14.057 | 105.34 | 105.04 | 103.89 | -112371.025 kJ/mol | 1.69% | Download CIF |
| UMA Best | P-1 (2) | 11.098 | 11.552 | 14.278 | 104.89 | 104.72 | 104.56 | -1072.359 eV | 0.70% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.226 | 11.274 | 14.015 | 104.33 | 106.76 | 105.16 | -1077.200 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.632 | 11.500 | 13.985 | 105.50 | 104.21 | 103.97 | -112371.069 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.926 | 11.783 | 14.065 | 104.84 | 103.91 | 105.16 | -1072.306 eV | 1.36% | 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.