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 | P212121 (19) | 5.996 | 16.078 | 26.936 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.769 | 15.479 | 27.565 | 90.00 | 90.00 | 90.00 | -1716.547 eV | 1.64% | Download CIF |
| MACE-OFF | P212121 (19) | 5.824 | 15.908 | 26.657 | 90.00 | 90.00 | 90.00 | -183417.112 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 5.996 | 16.082 | 26.940 | 90.00 | 90.00 | 90.00 | -1712.238 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.754 | 16.435 | 26.549 | 90.00 | 90.00 | 90.00 | -1715.698 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.728 | 16.364 | 26.449 | 90.00 | 90.00 | 90.00 | -183416.945 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.895 | 16.568 | 26.535 | 90.00 | 90.00 | 90.00 | -1711.980 eV | 1.04% | 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.