170 Open source projects that are alternatives of or similar to tinker9

Tinker: Software Tools for Molecular Design

Modeling molecular ensembles with scalable data structures and parallel computing

Physical validation of molecular simulations

NequIP is a code for building E(3)-equivariant interatomic potentials

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

High-performance operations for neural network potentials

2nd order Godunov solver for 2d Euler equations written in CUDA Fortran and stdpar (standard paralelism)

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

PetIBM - toolbox and applications of the immersed-boundary method on distributed-memory architectures

Portable HPC Containers (C++)

Graph-based molecule modeling toolkit for cheminformatics

Clapeyron (formerly OpenSAFT) provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

A Python library and command line interface for automated free energy calculations

Quantum mechanic mass spectrometry calculation program

Sample code for compute shader 101 training

A CUDA implementation of the Tsetlin Machine based on bitwise operators

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

Fermi quantum chemistry program

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

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

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

High Performance Computing Strategies for Boundary Value Problems

Shooting and bouncing rays method for radar cross-section calculations, accelerated with BVH algorithm running on GPU (C++ AMP).

CUDAfy .NET allows easy development of high performance GPGPU applications completely from the .NET. It's developed in C#.

GPU Mersenne primality test.

♒ An OpenGL 4.3 / C++ 11 rendering engine oriented towards animation.

GPU Framework for Radio Astronomical Image Synthesis

Tool to build force field input files for molecular simulation.

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

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

Beatmup: image and signal processing library

How to Configure a GPU Cluster Running Ubuntu Linux

Algorithms implemented in CUDA + resources about GPGPU

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

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

CHAI and RAJA provide an excellent base on which to build portable codes. CARE expands that functionality, adding new features such as loop fusion capability and a portable interface for many numerical algorithms. It provides all the basics for anyone wanting to write portable code.

Deep Learning Primitives and Mini-Framework for OpenCL

Packmol - Initial configurations for molecular dynamics simulations

The source of the votca-csg and xtp packages

A hierarchical, component based molecule builder

Weighted Ensemble simulation framework in Python

progressive path tracer written in taichi

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

A framework for the automated derivation and parallel execution of finite difference solvers on a range of computer architectures.

A Quasi-Monte-Carlo Integrator Library with CUDA Support

😎 A curated list of awesome Molecular Dynamics libraries, tools and software.

Code repository for the massively-parallel framework for maximum-likelihood fits, implemented in CUDA/OpenMP

Molecular dynamics simulation software

Massively Parallel Huffman Decoding on GPUs

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

A docker-based starter kit for machine learning via jupyter notebooks. Designed for those who just want a runtime environment and get on with machine learning. Docker tags:

Contact map analysis for biomolecules; based on MDTraj

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

Teaching Utility for Classical Atomistic Simulation.

Folding@home GPU benchmark

AnyDSL Runtime Library

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

Experiments with expanded ensembles to explore chemical space

A flexable HTM (Hierarchical Temporal Memory) framework with full GPU support.

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