Continuous-rotation 3D electron diffraction methods are increasingly popular for the structure analysis of very small organic molecular crystals and crystalline inorganic materials. Dynamical ...

We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces ...

For 80% of the tested compounds, SPaDe-CSP successfully predicted the experimental crystal structures, achieving twice the success rate of random-CSP. Notably, the researchers also identified a key ...

Chemists have developed an efficient skeletal editing method for frequently used heteroaromatic structures. The technique could serve as a means to chemically modify biologically active compounds.