A Python tool for automated identification and topological analysis (QTAIM) of Critical Points at the interface between molecular fragments.

An intuitive visualization of vector fields.

An R package for obtaining nonparametric estimates of regression models with or without factor-by-curve interactions using local polynomial kernel smoothers or splines

Open Source Vector Field Topology. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S2352711021000960

📐 The computational project aims to analyze polynomials of degree less than or equal to 3 in the form 𝑝(𝑥) = 𝑎₀ + 𝑎₁𝑥 + 𝑎₂𝑥² + 𝑎₃𝑥³ and extract their real roots, as well as their critical points. To achieve this, a total of 11 main methods were developed, based on Bolzano's theorem

Reproducible implementation of pure-compound and mixture critical point, and composition-dependent binary critical loci calculations with PC-SAFT EOS using Newton–Raphson (NR) and Global Optimization (GO) methods.

Ising model simulation to compare various intrinsic utility measures.

Python scripts using the Visualization Toolkit (VTK) and Topology ToolKit (TTK) libraries. Tasks: visualize and explore topological features of a 3D volume and 2D scalar field datasets. 1. Probability density for the 3d electron position in a hydrogen atom and 2. 2D scalar field.

We present a novel reverse reconstruction method that predicts the QCD critical point at $T = 151$ MeV, $\mu_B = 364$ MeV from fundamental physical constants. Our approach shows excellent agreement with LHC data and provides testable predictions for CERN's recent oxygen-proton collision program.

class and algorithms for persistent homology of reeb graphs