WolframChemistry/ChemistryFunctions
Wolfram Language functions for Chemistry
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65 items
Get a list of terms in the Taylor series expansion of the error for Runge–Kutta methods
Visualize the distribution of molecule shapes in a 2D scatter plot
Represent the extrinsic curvature tensor field for a Riemannian submanifold
Compute the Wolfram–Ricci scalar curvature of a graph and its associated properties
Compute projections of the Wolfram–Ricci curvature tensor of a graph and many associated properties
Reduce a matrix of real values to low dimension using the principal coordinates analysis method
Classify and visualize molecular shape using the principal moments of inertia
Compute the defining properties of the osculating circle for a curve at a point
Produce a gnomon to be used in 3D graphics to indicate the origin and the principal axes
Use the curvature flow image filter to smooth the boundary of a snowflake
Represent the Einstein curvature tensor (field) for a Riemannian or pseudo-Riemannian manifold
Represent the Ricci curvature tensor (field) for a Riemannian or pseudo-Riemannian manifold
Represent the Riemann curvature tensor (field) for a Riemannian or pseudo-Riemannian manifold
Decompose a matrix into Independent Component Analysis matrix factors
Produce random spatial graphs by sprinkling points into a Riemannian manifold with an arbitrary extrinsic curvature
Produce random causal graphs by sprinkling points into a spacetime with a specified algebraic curvature function
Produce random spatial graphs by sprinkling points into a Riemannian manifold with a specified intrinsic algebraic curvature function
Represent a canonical decomposition of the metric for a Riemannian or pseudo-Riemannian manifold via the ADM formalism
Determine whether a given Riemannian or pseudo-Riemannian manifold is a solution to the vacuum Einstein field equations
Represent a stress-energy tensor (field) over a Riemannian or pseudo-Riemannian manifold
Determine whether a given stress-energy tensor (field) is a solution to the Einstein field equations
Represent the Christoffel symbols for (the Levi-Civita connection over) a Riemannian or pseudo-Riemannian manifold
Determine whether a given ADM decomposition is a solution to the vacuum ADM equations
Apply smoothing and quantization to a raster image to make it more suitable for vectorization