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) | 7.940 | 7.911 | 19.918 | 90.00 | 104.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.677 | 7.866 | 19.956 | 90.00 | 99.89 | 90.00 | -788.890 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 7.504 | 7.818 | 19.294 | 90.00 | 106.19 | 90.00 | -107513.047 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 7.784 | 7.908 | 19.739 | 90.00 | 106.30 | 90.00 | -785.290 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.603 | 8.035 | 19.670 | 90.00 | 103.40 | 90.00 | -788.781 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.640 | 7.831 | 19.464 | 90.00 | 108.56 | 90.00 | -107513.119 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.845 | 8.007 | 19.684 | 90.00 | 108.55 | 90.00 | -785.322 eV | 0.94% | 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.