Search Results for "open-shell" - Page 2
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Showing 2179 open source projects for "open-shell"
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Brax
Massively parallel rigidbody physics simulation
Brax is a fast and fully differentiable physics engine for large-scale rigid body simulations, built on JAX. It is designed for research in reinforcement learning and robotics, enabling efficient simulations and gradient-based optimization. -
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DWSIM - Open Source Process Simulator
Simulate chemical processes using advanced thermodynamic models
DWSIM is an open source, CAPE-OPEN compliant chemical process simulator for Windows, Linux and macOS systems. Written in VB.NET and C#, DWSIM features a comprehensive set of unit operations, advanced thermodynamic models, support for reacting systems, petroleum characterization tools and a fully-featured graphical interface. DWSIM Pro is a commercial sibling of DWSIM built on top of open-source software. -
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Mathematics Dataset
This dataset code generates mathematical question and answer pairs
The Mathematics Dataset, developed by Google DeepMind, is a synthetic dataset designed to evaluate and train machine learning models on mathematical reasoning and symbolic manipulation. It generates question-and-answer pairs across a wide range of mathematical topics typically found in school-level curricula, testing a model’s ability to reason about algebra, arithmetic, calculus, probability, and more. Each question is programmatically generated with structured templates to ensure clear... -
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NVIDIA Isaac Lab
Unified framework for robot learning built on NVIDIA Isaac Sim
Isaac Lab is an open-source modular robotics learning framework built atop Isaac Sim. It simplifies research workflows across reinforcement learning, imitation learning, and motion planning by offering robust, GPU-accelerated simulation with realistic sensor and physics fidelity—ideal for sim-to-real robot training. Compatible and optimized for use with Isaac Sim versions (e.g., Sim 5.0 and 4.5). -
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OpenFermion
The electronic structure package for quantum computers
OpenFermion is an open source library for compiling and analyzing quantum algorithms to simulate fermionic systems, including quantum chemistry. Among other functionalities, this version features data structures and tools for obtaining and manipulating representations of fermionic and qubit Hamiltonians. For more information, see our release paper. Currently, OpenFermion is tested on Mac, Windows, and Linux. -
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PyMC
Bayesian Modeling and Probabilistic Programming in Python
PyMC is a Python library for probabilistic programming focused on Bayesian statistical modeling and machine learning. Built on top of computational tools like Aesara and NumPy, PyMC allows users to define models using intuitive syntax and perform inference using MCMC, variational inference, and other advanced algorithms. It’s widely used in scientific research, data science, and decision modeling. -
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PyTensor
Python library for defining and optimizing mathematical expressions
PyTensor is a fork of Aesara, a Python library for defining, optimizing, and efficiently evaluating mathematical expressions involving multi-dimensional arrays. PyTensor is based on Theano, which has been powering large-scale computationally intensive scientific investigations since 2007. A hackable, pure-Python codebase. Extensible graph framework is suitable for rapid development of custom operators and symbolic optimizations. Implements an extensible graph transpilation framework that... -
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Astropy
Repository for the Astropy core package
The Astropy Project is a community effort to develop a common core package for Astronomy in Python and foster an ecosystem of interoperable astronomy packages. Astropy is a Python library for use in astronomy. Learn Astropy provides a portal to all of the Astropy educational material through a single dynamically searchable web page. It allows you to filter tutorials by keywords, search for filters, and make search queries in tutorials and documentation simultaneously. The Anaconda Python... -
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FairChem
FAIR Chemistry's library of machine learning methods for chemistry
FAIRChem is a unified library for machine learning in chemistry and materials, consolidating data, pretrained models, demos, and application code into a single, versioned toolkit. 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,... -
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Perceval
An open source framework for programming photonic quantum computers
An open-source framework for programming photonic quantum computers. Through a simple object-oriented Python API, Perceval provides tools for composing circuits from linear optical components, defining single-photon sources, manipulating Fock states, running simulations, reproducing published experimental papers and experimenting with a new generation of quantum algorithms. -
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Superstaq
Quantum software platform that is optimized across the quantum stack
This repository is the home of the Superstaq development team's open-source work. Our quantum software platform is optimized across the quantum stack and enables users to write quantum programs in Cirq or Qiskit and target a variety of quantum computers and simulators. -
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PaperQA2
High accuracy RAG for answering questions from scientific documents
PaperQA2 is a package for doing high-accuracy retrieval augmented generation (RAG) on PDFs or text files, with a focus on the scientific literature. See our recent 2024 paper to see examples of PaperQA2's superhuman performance in scientific tasks like question answering, summarization, and contradiction detection. In this example we take a folder of research paper PDFs, magically get their metadata - including citation counts and a retraction check, then parse and cache PDFs into a... -
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NVIDIA Isaac Sim
NVIDIA Isaac Sim is an open-source application on NVIDIA Omniverse
NVIDIA Isaac Sim is a high-fidelity robotics simulation platform built on NVIDIA Omniverse to develop, test, and validate AI-driven robots in physically accurate virtual environments. It supports a wide array of robotics formats (URDF, MJCF, CAD), includes GPU-accelerated physics, and features immersive RTX rendering and multisensory simulation. Realistic physics via GPU-accelerated engines and RTX ray tracing. Multi-sensor simulation (RGB-D cameras, Lidar, Radar, IMU, contact sensors).... -
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BQSKit
Berkeley Quantum Synthesis Toolkit
The Berkeley Quantum Synthesis Toolkit (BQSKit) [bis • kit] is a powerful and portable quantum compiler framework. It can be used with ease to compile quantum programs to efficient physical circuits for any QPU. A standard workflow utilizing BQSKit consists of loading a program into the framework, modeling the target QPU, compiling the program, and exporting the resulting circuit. -
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Segments.ai
Segments.ai Python SDK
Multi-sensor labeling platform for robotics and autonomous vehicles. The platform for fast and accurate multi-sensor data annotation. Label in-house or with an external workforce. Intuitive labeling interfaces for images, videos, and 3D point clouds (lidar and RGBD). Obtain segmentation labels, vector labels, and more. Our labeling interfaces are set up to label fast and precise. Powerful ML assistance lets you label faster and reduce costs. Integrate data labeling into your existing ML... -
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Cookiecutter Data Science
Project structure for doing and sharing data science work
A logical, reasonably standardized, but flexible project structure for doing and sharing data science work. When we think about data analysis, we often think just about the resulting reports, insights, or visualizations. While these end products are generally the main event, it's easy to focus on making the products look nice and ignore the quality of the code that generates them. Because these end products are created programmatically, code quality is still important! And we're not talking... -
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Science Plots
Matplotlib styles for scientific plotting
Matplotlib styles for scientific figures. This repo has Matplotlib styles to format your figures for scientific papers, presentations, and theses. -
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AlphaGenome
Programmatic access to the AlphaGenome model
The AlphaGenome API provides access to AlphaGenome, Google DeepMind’s unifying model for deciphering the regulatory code within DNA sequences. This repository contains client-side code, examples, and documentation to help you use the AlphaGenome API. AlphaGenome offers multimodal predictions, encompassing diverse functional outputs such as gene expression, splicing patterns, chromatin features, and contact maps. The model analyzes DNA sequences of up to 1 million base pairs in length and can... -
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Manim Python
Animation engine for explanatory math videos
Manim is a Python library and animation engine designed for creating precise, programmatic mathematical visuals—famously used by 3Blue1Brown. It enables developers and educators to script animations using code and produce high-quality explanatory math videos. -
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Get Physics Done (GPD)
The first open-source agentic AI physicist
Get Physics Done (GPD) is an open-source project designed to accelerate scientific research in physics by leveraging modern computational tools and automation techniques. It aims to simplify the process of performing simulations, calculations, and experimental analysis by providing structured workflows that integrate computational physics methods with reproducible research practices. -
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Handcalcs
Python library for converting Python calculations into rendered latex
Handcalcs is a Python library that auto-renders calculation code in Jupyter notebooks or LaTeX documents with step-by-step symbolic substitution, giving output a “handwritten” feel. It supports cell magics and auto-LaTeX generation via configurable output options. -
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Newton
An open-source, GPU-accelerated physics simulation engine
Newton is a high-performance, GPU-accelerated physics simulation engine designed primarily for robotics research, machine learning, and advanced simulation workflows. Built on top of NVIDIA Warp, it leverages GPU parallelism to deliver scalable and efficient simulation environments that support rapid iteration and experimentation. The engine extends previous simulation frameworks by introducing differentiable physics capabilities, allowing it to integrate seamlessly with machine learning... -
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Surya
Implementation of the Surya Foundation Model for Heliophysics
Surya is an open‑source, AI‑based foundation model for heliophysics developed collaboratively by NASA (via the IMPACT AI team) and IBM. Named after the Sanskrit word for “sun,” Surya is trained on nine years of high‑resolution solar imagery from NASA’s Solar Dynamics Observatory (SDO). It is designed to forecast solar phenomena—such as flares, solar wind, irradiance, and active region behavior—by predicting future solar images with a sophisticated long–short vision transformer architecture, thereby enabling improved space weather forecasting. ... -
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AlohaMini
Open-Source Dual-Arm Mobile Robot with Motorized Lift
AlohaMini is a lightweight self-hostable productivity and note-taking platform designed to help individuals organize thoughts, tasks, and knowledge in a fast, minimal interface that avoids unnecessary complexity. It combines hierarchical notebooks, rich text editing, and tagging, allowing users to structure information the way they think and refine that structure over time. The platform focuses on speed and responsiveness, with a UI that loads instantly and feels smooth even on modest... -
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PyQuil
A Python library for quantum programming using Quil
PyQuil is a Python library for quantum programming using Quil, the quantum instruction language developed at Rigetti Computing. PyQuil serves three main functions. PyQuil has a ton of other features, which you can learn more about in the docs. However, you can also keep reading below to get started with running your first quantum program. Without installing anything, you can quickly get started with quantum programming by exploring our interactive Jupyter Notebook tutorials and examples. To...
