Differentiable molecular simulation of proteins with a coarse-grained potential
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Apr 3, 2025 - Python
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potential
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R package for computing spatial position models
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Jul 23, 2025 - R
calculate madelung potential from VASP CONTCAR file
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Mar 13, 2024 - Python
A PyTorch Example of Potential Fitting
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Dec 10, 2018 - Python
Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data
machine-learning statistics energy chemistry physics quantum quantum-mechanics least-squares computational-chemistry statistical-analysis computational-physics quantum-computing fitting curve-fitting quantum-chemistry potential mathematical-modelling spectroscopy least-square-regression diatomic-molecules
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May 8, 2025 - Roff
Includes implementation of PRM,RRT and Potential Field Planner(Self implementaiton)
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Aug 17, 2018 - MATLAB
A oceanic physics simulation demonstrating graph and artificial potential field based path planners.
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Feb 13, 2023 - C#
Standardized parameterization of sinoatrial node myocyte action potentials
python duration ap numpy cycle scipy potential matplotlib recovery interval transient parameterization sinoatrial myocyte action-potential upstroke diastolic
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Aug 24, 2021 - Python
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.
molecular-dynamics computational-chemistry morse molecular-simulation potential matplotlib coulomb-interactions harmonic cosine presentation-materials forcefield lennard-jones molecular-modeling vdw energy-functions
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May 5, 2021 - Python
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
deep-learning molecular-dynamics computational-chemistry attention potential molecules graph-attention-networks jax message-passing-neural-network
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Jun 18, 2024 - Python
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.
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Sep 1, 2024 - Python
Monte Carlo program for simulation of multicomponent systems using arbitrary potential models
simulation monte-carlo potential theoretical-chemistry yukawa lennard-jones-potential physicochemical
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Dec 29, 2020 - Fortran
This is the LPB-RAP model repository providing model stage 01 & 02 published in Holler et al., 2024a & b.
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Jan 6, 2025 - Python
machine-learning statistics energy quantum quantum-mechanics molecular-dynamics mathematics least-squares computational-chemistry statistical-analysis computational-physics fitting curve-fitting quantum-chemistry potential spectroscopy forcefield least-square-regression diatomic-molecules forcefield-parameterization
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Jun 14, 2023 - Roff
This repository contains some Mathematica notebooks for the calculation of the resurgent transeries of the quantum mechanical quartic double-well potential.
physics quantum mathematica potential quartic quantum-physics mathematical-physics resurgence transeries
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Oct 5, 2022 - Mathematica
Approximation of computed data with empirical pair potentials
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Jan 1, 2026 - JavaScript
A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.
dft chemistry density-functional-theory density quantum-chemistry potential quantum-physics kohn-sham
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Aug 14, 2021 - Fortran
Professional email template for promoting brand potential in the Technology industry, designed for marketing purposes.... | View more at LaravelMail.com
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Feb 15, 2026 - Blade
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