Atomes regroups the following physico-chemical analyses: Radial distribution functions g(r) (RDFs) [1] including: Total RDFs for neutrons and X-rays. Partial RDFs. Bhatia-Thornton RDFs [2] Radial distribution functions can be computed by i) direct real space calculation and/or ii) Fourier transforming of the structure factor calculated using the Debye formalism [3] Structure factors S(q) [3] including: …