Search Results for "molecular dynamics software"
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Showing 14 open source projects for "molecular dynamics software"
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FairChem
FAIR Chemistry's library of machine learning methods for chemistry
...Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU. -
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NetworkX
Network analysis in Python
NetworkX is a Python package for the creation, manipulation, and study of the structure, dynamics, and functions of complex networks. Data structures for graphs, digraphs, and multigraphs. Many standard graph algorithms. Network structure and analysis measures. Generators for classic graphs, random graphs, and synthetic networks. Nodes can be "anything" (e.g., text, images, XML records). Edges can hold arbitrary data (e.g., weights, time-series). Open source 3-clause BSD license. Well tested... -
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Transformers4Rec
Transformers4Rec is a flexible and efficient library
Transformers4Rec is an advanced recommendation system library that leverages Transformer models for sequential and session-based recommendations. The library works as a bridge between natural language processing (NLP) and recommender systems (RecSys) by integrating with one of the most popular NLP frameworks, Hugging Face Transformers (HF). Transformers4Rec makes state-of-the-art transformer architectures available for RecSys researchers and industry practitioners. Traditional recommendation... -
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Neural Tangents
Fast and Easy Infinite Neural Networks in Python
Neural Tangents is a high-level neural network API for specifying complex, hierarchical models at both finite and infinite width, built in Python on top of JAX and XLA. It lets researchers define architectures from familiar building blocks—convolutions, pooling, residual connections, and nonlinearities—and obtain not only the finite network but also the corresponding Gaussian Process (GP) kernel of its infinite-width limit. With a single specification, you can compute NNGP and NTK kernels,... -
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towhee
Framework that is dedicated to making neural data processing
Towhee is an open-source machine-learning pipeline that helps you encode your unstructured data into embeddings. You can use our Python API to build a prototype of your pipeline and use Towhee to automatically optimize it for production-ready environments. From images to text to 3D molecular structures, Towhee supports data transformation for nearly 20 different unstructured data modalities. We provide end-to-end pipeline optimizations, covering everything from data decoding/encoding, to... -
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DockStream
A Docking Wrapper to Enhance De Novo Molecular Design
DockStream is a docking wrapper providing access to a collection of ligand embedders and docking backends. Docking execution and post hoc analysis can be automated via the benchmarking and analysis workflow. The flexilibity to specifiy a large variety of docking configurations allows tailored protocols for diverse end applications. DockStream can also parallelize docking across CPU cores, increasing throughput. DockStream is integrated with the de novo design platform, REINVENT, allowing one... -
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Makani
Makani was developed a commercial-scale airborne wind turbine
...Built primarily in C++ and Python, the codebase integrates real-time flight control, sensor fusion, aerodynamic modeling, and telemetry visualization. The project also provides comprehensive simulation environments for studying airborne wind power systems and flight dynamics. Although Makani’s commercial development concluded, the software remains valuable for researchers and engineers. -
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TF Quant Finance
High-performance TensorFlow library for quantitative finance
TF Quant Finance is a high-performance library of quantitative finance components built on TensorFlow, aimed at research and production workloads. It implements pricing engines, risk measures, stochastic models, optimizers, and random number generators that are differentiable and vectorized for accelerators. Users can value options and fixed-income instruments, simulate paths, fit curves, and calibrate models while leveraging TensorFlow’s jit compilation and automatic differentiation. The... -
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Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.
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10
HYBRYD
Library written in C with Python API for IPv6 networking
This project is a rewritten of an initial project that I've called GLUE and created in 2005. I'm trying to readapt it for Python 2.7.3 and GCC 4.6.3 The library has to be build as a simple Python extension using >python setup.py install and allows to create different kind of servers, clients or hybryds (clients-servers) over (TCP/UDP) using the Ipv6 Protocol. The architecture of the code is based on brain architecture. Will put an IPv6 adress active available as soon as... -
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SPADE
A toolkit for developing and deploying protein structure algorithms.
The Structural Proteomics Application Development Environment is a Python tool kit for developing and deploying bioinformatics applications. Handles graphics, analysis, and modeling of protein sequence and structure. Source and Win installers available. SPADE source code can be cloned from http://www.github.com/deaconjs/SPADE. -
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Compilation of Physics Calculators
A compliation of Physics derived claculators
A NEW GUI VERSION WILL BE RELEASED SOON! Thank you for visiting the Physics Calculator, provided by PIezoSystems Inc., please visit their company website at https://piezosystems.org. For other downloads, please visit our github page, https://github.com/PiezoSystems. We hope that you find this program useful and easy to use, for troubleshooting, please email us, contact@piezosystems.org. If any bugs were found, please email us at bugs@piezosystems.org. -
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Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
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PixLab is a peculiar raster-based graphic editor giving one more additional drawing aspect to an artist. Not only traditional elements of painting, such as color and shape, but also artist's brush dynamics is fixed and displayed.
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