Approximation of computed data with empirical pair potentials

Optimizing the parameters of a self-potential model using Particle Swarm Optimization (PSO). The self-potential method is used in geophysics to detect anomalies in subsurface materials. The goal of this project is to find the optimal parameters that best fit a self-potential profile using PSO.

Master thesis: JAT (Jraph Attention Networks), a deep learning architecture to predict the potential energy and forces of molecules. Adapts Graph Attention Networks (GATv2) within the Message Passing Neural Networks framework to computational chemistry in JAX

calculate madelung potential from VASP CONTCAR file

Panel method for steady multi-component 2D airfoil analysis using a linear vortex distribution | Python version

R package for computing spatial position models

Program to vizualize electric potential, its gradient (electric field), and equipotential contours due to two opposite charges

Program to vizualize electric potential, its gradient (electric field) and equipotential contours due to two equal charges

Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data

A oceanic physics simulation demonstrating graph and artificial potential field based path planners.

This repository contains some Mathematica notebooks for the calculation of the resurgent transeries of the quantum mechanical quartic double-well potential.

Differentiable molecular simulation of proteins with a coarse-grained potential

Standardized parameterization of sinoatrial node myocyte action potentials

A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.

Plot individual potential functions that comprise force fields. Ideal for presentations. Includes energy terms for bonds (harmonic), angles (harmonic), proper torsion (periodic cosine), improper torsion (harmonic), van der Waals (Lennard-Jones), electrostatics (Coulomb), and the Morse potential.

Monte Carlo program for simulation of multicomponent systems using arbitrary potential models

Government Ownership of Banks is a research project supported by the Young Research Fellow Program of Future Forum. This study focuses on potential agricultural products and factors that public banks should subsidize.

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A PyTorch Example of Potential Fitting