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) | 11.288 | 11.057 | 12.699 | 90.00 | 91.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.886 | 10.555 | 12.371 | 90.00 | 92.49 | 90.00 | -1023.754 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 10.125 | 9.952 | 11.358 | 90.00 | 100.50 | 90.00 | -102414.495 kJ/mol | 5.99% | Download CIF |
| UMA Best | P21/c (14) | 11.280 | 11.045 | 12.656 | 90.00 | 91.31 | 90.00 | -1020.438 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.899 | 10.536 | 12.428 | 90.00 | 92.65 | 90.00 | -1023.748 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.739 | 10.603 | 12.093 | 90.00 | 92.84 | 90.00 | -103806.078 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.310 | 11.054 | 12.629 | 90.00 | 92.15 | 90.00 | -1020.195 eV | 0.20% | 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.