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) | 12.763 | 4.774 | 30.196 | 90.00 | 107.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.404 | 4.780 | 29.957 | 90.00 | 105.57 | 90.00 | -1171.232 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 12.557 | 4.648 | 29.398 | 90.00 | 108.73 | 90.00 | -128054.199 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 12.819 | 4.727 | 30.230 | 90.00 | 107.61 | 90.00 | -1161.855 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.725 | 4.715 | 30.163 | 90.00 | 110.82 | 90.00 | -1171.083 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.885 | 4.539 | 29.983 | 90.00 | 111.96 | 90.00 | -128054.083 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.916 | 4.676 | 30.748 | 90.00 | 110.55 | 90.00 | -1161.657 eV | 1.14% | 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.