239 Open source projects that are alternatives of or similar to RXMD

High-performance operations for neural network potentials

Traveling Salesman Problem Using Parallel Genetic Algorithms

Teaching Utility for Classical Atomistic Simulation.

Quad/octree building for FMMs in Python and OpenCL

Manage AWS ParallelCluster through an easy to use web interface

Parallel Matrix Multiplication Using OpenMP, Phtreads, and MPI

Parallel & lightning fast implementation of available classic and contemporary variants of the KMeans clustering algorithm

Auryn: A fast simulator for spiking neural networks with synaptic plasticity

Algorithms implemented in CUDA + resources about GPGPU

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

A hierarchical, component based molecule builder

Modeling molecular ensembles with scalable data structures and parallel computing

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

Massively parallel FEM code for phase-field for fracture by Dolbow Lab at Duke University

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

Extra-strength glue engines for R Markdown and Quarto

Cell centred code for explicit solid dynamics in OpenFOAM

R package to provide foreach looping construct

MadPy Dask talk materials

The primary source code repository for PHCpack, a software package to solve polynomial systems with homotopy continuation methods.

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

Shape Aware Parallel Mesh Simplification Algorithm

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

Packmol - Initial configurations for molecular dynamics simulations

Códigos feitos para o curso de Multithreading com Java, no canal RinaldoDev do YouTube.

Rmarkdown template for pretty university-themed beamer presentations.

corebench - run your benchmarks against high performance computing servers with many CPU cores

Massively Scalable Clustering

coursera

A lattice Boltzmann code for complex fluids

A package for atom-typing as well as applying and disseminating forcefields

A High-Performance Data Science Toolkit for the Earth Sciences

Fast and easy parallel mapreduce on HPC clusters

高性能并行编程与优化 - 课件

Contact map analysis for biomolecules; based on MDTraj

The source of the votca-csg and xtp packages

Analysis kit for large-scale structure datasets, the massively parallel way

Enables computations over a set of particles in N-dimensional space

Pytorch differentiable molecular dynamics

Domain-specific compiler for Finite Difference/Volume/Element Earth-system models in Fortran

Quantum mechanic mass spectrometry calculation program

Tinker9: Next Generation of Tinker with GPU Support

A JavaScript interpreter for Paws.

Constrained Large Deformation Diffeomorphic Image Registration (CLAIRE)

Light-weight header-only library for parallel function calls and continuations in C++ based on Eric Niebler's talk at CppCon 2019.

SPH simulation in OpenGL compute shader.

GARDENIA: Graph Analytics Repository for Designing Efficient Next-generation Accelerators

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

Parallel Hyperparameter Tuning in Python

Experiments with expanded ensembles to explore chemical space

Learning and practice of high performance computing (CUDA, Vulkan, OpenCL, OpenMP, TBB, SSE/AVX, NEON, MPI, coroutines, etc. )

HMM implementation featuring Deal.II (FE) and LAMMPS (MD)

A Python and R autograding solution

SPH simulation in Vulkan compute shader.

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

Python interface of cpptraj

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

🚀 R package future.callr: A Future API for Parallel Processing using 'callr'

This project's main goal is to generate and visualize terrain built using voxels. It was achieved using different approaches and computing technologies just for the sake of performance and implementation comparison.

DRACO: Byzantine-resilient Distributed Training via Redundant Gradients