Differentiable molecular simulation of proteins with a coarse-grained potential

R package for computing spatial position models

calculate madelung potential from VASP CONTCAR file

Includes implementation of PRM,RRT and Potential Field Planner(Self implementaiton)

A PyTorch Example of Potential Fitting

One-Boson-Exchange Potential and Nucleon-Nucleon Scattering

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

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

Standardized parameterization of sinoatrial node myocyte action potentials

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

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

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.

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

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

Approximation of computed data with empirical pair potentials

A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.

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

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