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) | 13.570 | 7.825 | 7.968 | 90.00 | 102.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.571 | 7.972 | 7.990 | 90.00 | 101.84 | 90.00 | -536.443 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 13.898 | 7.768 | 7.504 | 90.00 | 101.39 | 90.00 | -81917.054 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 13.591 | 7.876 | 8.013 | 90.00 | 101.76 | 90.00 | -537.029 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.637 | 8.045 | 7.877 | 90.00 | 100.44 | 90.00 | -536.445 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.229 | 7.758 | 7.300 | 90.00 | 99.86 | 90.00 | -81917.094 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.184 | 7.865 | 7.665 | 90.00 | 98.75 | 90.00 | -536.994 eV | 1.80% | 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.