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) | 9.974 | 10.575 | 11.547 | 90.00 | 112.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.465 | 9.866 | 11.855 | 90.00 | 112.69 | 90.00 | -732.018 eV | 2.43% | Download CIF |
| MACE-OFF | P21/c (14) | 9.726 | 10.101 | 11.303 | 90.00 | 113.27 | 90.00 | -95171.481 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 9.953 | 10.574 | 11.547 | 90.00 | 112.89 | 90.00 | -725.841 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.521 | 9.529 | 12.014 | 90.00 | 112.18 | 90.00 | -732.038 eV | 3.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.775 | 9.929 | 11.553 | 90.00 | 112.93 | 90.00 | -95171.438 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.933 | 10.417 | 11.682 | 90.00 | 111.58 | 90.00 | -725.791 eV | 0.63% | 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.