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) | 19.341 | 3.890 | 27.830 | 90.00 | 133.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.953 | 3.645 | 28.049 | 90.00 | 133.77 | 90.00 | -1016.958 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 19.278 | 3.855 | 27.748 | 90.00 | 133.40 | 90.00 | -120309.579 kJ/mol | 0.26% | Download CIF |
| UMA Best | P21/c (14) | 19.374 | 3.887 | 27.896 | 90.00 | 133.45 | 90.00 | -1012.249 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.964 | 3.642 | 28.059 | 90.00 | 133.79 | 90.00 | -1016.961 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.179 | 3.920 | 27.696 | 90.00 | 133.52 | 90.00 | -120309.543 kJ/mol | 0.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.250 | 3.914 | 27.724 | 90.00 | 133.39 | 90.00 | -1012.171 eV | 0.25% | 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.