134 Open source projects that are alternatives of or similar to grand

Monte Carlo eXtreme (MCX) - GPU-accelerated photon transport simulator

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quantum-dynamics-hub.github.io/libra/index.html

Molecular dynamics simulation software

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

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sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

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UF3: a python library for generating ultra-fast interatomic potentials

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A stylized water shader (and material presets) for Unity.

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Computational Methods for Numerical Analysis

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Python interface of cpptraj

continuous energy monte carlo neutron transport in general geometries on GPUs

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VegasFlow: accelerating Monte Carlo simulation across multiple hardware platforms

MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules

A sharing of the learning process of mathematical modeling 数学建模常用工具模型算法分享：数学建模竞赛优秀论文，数学建模常用算法模型，LaTeX论文模板，SPSS工具分享。

High-performance operations for neural network potentials

🚂 Python API for Emma's Markov Model Algorithms 🚂

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Markov chain Monte Carlo solver for lattice spin systems implemented by Julialang

Variational Autoencoder for Dimensionality Reduction of Time-Series

A Julia/JuMP Package for Water Distribution Network Optimization

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Experimental small molecule hydration free energy dataset

Notebook-integrated tools for molecular simulation and visualization

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

Powerful, efficient particle trajectory analysis in scientific Python.

Code for the General Lake Model

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.

A simple way to add buoyancy / water physics in Unity, built on the existing physics engine

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

Python implementation of the Ising model

Molecular simulation in Julia

OpenMM testbed for constant-pH methodologies.

[email protected] COVID-19 efforts

Procedural terrain generator with tessellation | C++ OpenGL 4.1

Monte Carlo and Molecular Dynamics Simulation Package

Classical Monte Carlo simulations for lattice spin systems

a python package for the interfacial analysis of molecular simulations

Monte Carlo Raytracer from Scratch in C++11/14

Qball (also known as [email protected]) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbour lists, etc.

Packmol - Initial configurations for molecular dynamics simulations

How to analyze molecular dynamics data with PyEMMA

A probabilistic programming language that combines automatic differentiation, automatic marginalization, and automatic conditioning within Monte Carlo methods.

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A software to shortlist and find the best options spread available for a given stock and help it visualise using payoff graphs.

Weighted Ensemble simulation framework in Python