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) | 5.795 | 9.796 | 19.767 | 90.00 | 92.90 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.795 | 9.796 | 19.767 | 90.00 | 92.90 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.575 | 8.394 | 20.057 | 90.00 | 91.91 | 90.00 | -124882.357 kJ/mol | 4.96% | Download CIF |
| UMA | P21/c (14) | 5.977 | 10.067 | 19.810 | 90.00 | 92.65 | 90.00 | -727.967 eV | 1.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.006 | 10.022 | 19.809 | 90.00 | 91.84 | 90.00 | -723.351 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.645 | 8.438 | 20.090 | 90.00 | 100.31 | 90.00 | -124882.645 kJ/mol | 5.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.851 | 10.434 | 19.663 | 90.00 | 93.68 | 90.00 | -727.894 eV | 1.40% | 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.