Search Results for "computational chemistry software"
Sort By:
Showing 33 open source projects for "computational chemistry software"
View related business solutions-
Forever Free Full-Stack Observability | Grafana CloudBuilt on open standards like Prometheus and OpenTelemetry, Grafana Cloud includes Kubernetes Monitoring, Application Observability, Incident Response, plus the AI-powered Grafana Assistant. Get started with our generous free tier today.
-
Custom VMs From 1 to 96 vCPUs With 99.95% UptimeLive migration and automatic failover keep workloads online through maintenance. One free e2-micro VM every month.
-
1
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,... -
2
CGAL
The Computational Geometry Algorithms Library
CGAL or the Computational Geometry Algorithms Library is a C++ library that gives you easy access to a myriad of efficient and reliable geometric algorithms. These algorithms are useful in a wide range of applications, including computer aided design, robotics, molecular biology, medical imaging, geographic information systems and more. CGAL features a great range of data structures and algorithms, including Voronoi diagrams, cell complexes and polyhedra, triangulations, arrangements of... -
3
ProbabilisticCircuits.jl
Probabilistic Circuits from the Juice library
This module provides a Julia implementation of Probabilistic Circuits (PCs), tools to learn structure and parameters of PCs from data, and tools to do tractable exact inference with them. Probabilistic Circuits provides a unifying framework for several family of tractable probabilistic models. PCs are represented as computational graphs that define a joint probability distribution as recursive mixtures (sum units) and factorizations (product units) of simpler distributions (input units).... -
4
CasADi
CasADi is a symbolic framework for numeric optimization
CasADi is a symbolic framework for numeric optimization implementing automatic differentiation in forward and reverse modes on sparse matrix-valued computational graphs. It supports self-contained C-code generation and interfaces state-of-the-art codes such as SUNDIALS, IPOPT, etc. It can be used in C++, Python, or Matlab/Octave. CasADi's backbone is a symbolic framework implementing forward and reverse modes of AD on expression graphs to construct gradients, large-and-sparse Jacobians, and... -
Try Google Cloud Risk-Free With $300 in CreditUse your credit across every product. Compute, storage, AI, analytics. When it runs out, 20+ products stay free. You only pay when you choose to.
-
5
Point Cloud Library
A standalone, large scale, open project for 2D/3D image processing
The Point Cloud Library (PCL) is a standalone, large scale, open project for 2D/3D image and point cloud processing. PCL is released under the terms of the BSD license, and thus free for commercial and research use. Whether you’ve just discovered PCL or you’re a long time veteran, this page contains links to a set of resources that will help consolidate your knowledge on PCL and 3D processing. An additional Wiki resource for developers is available too. To simplify both usage and... -
6
frugally-deep
A lightweight header-only library for using Keras (TensorFlow) models
Use Keras models in C++ with ease. A lightweight header-only library for using Keras (TensorFlow) models in C++. Works out-of-the-box also when compiled into a 32-bit executable. (Of course, 64 bit is fine too.) Avoids temporarily allocating (potentially large chunks of) additional RAM during convolutions (by not materializing the im2col input matrix). Utterly ignores even the most powerful GPU in your system and uses only one CPU core per prediction. Quite fast on one CPU core, and you can... -
7
The Agda standard library
The Agda standard library
The standard library aims to contain all the tools needed to write both programs and proofs easily. While we always try and write efficient code, we prioritize ease of proof over type-checking and normalization performance. If computational performance is important to you, then perhaps try agda-prelude instead. Agda is a dependently typed programming language. It is an extension of Martin-Löf’s type theory and is the latest in the tradition of languages developed in the programming logic... -
8
XNNPACK
High-efficiency floating-point neural network inference operators
XNNPACK is a highly optimized, low-level neural network inference library developed by Google for accelerating deep learning workloads across a variety of hardware architectures, including ARM, x86, WebAssembly, and RISC-V. Rather than serving as a standalone ML framework, XNNPACK provides high-performance computational primitives—such as convolutions, pooling, activation functions, and arithmetic operations—that are integrated into higher-level frameworks like TensorFlow Lite, PyTorch... -
9
PennyLane
A cross-platform Python library for differentiable programming
A cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network. Built-in automatic differentiation of quantum circuits, using the near-term quantum devices directly. You can combine multiple quantum devices with classical processing arbitrarily! Support for hybrid quantum and classical models, and compatible with existing machine learning libraries. Quantum circuits can be set up to interface with either NumPy,... -
Our Free Plans just got better! | Auth0You asked, we delivered! Auth0 is excited to expand our Free and Paid plans to include more options so you can focus on building, deploying, and scaling applications without having to worry about your security. Auth0 now, thank yourself later.
-
10
fvcore
Collection of common code shared among different research projects
fvcore is a lightweight utility library that factors out common performance-minded components used across Facebook/Meta computer-vision codebases. It provides numerics and loss layers (e.g., focal loss, smooth-L1, IoU/GIoU) implemented for speed and clarity, along with initialization helpers and normalization layers for building PyTorch models. Its common modules include timers, logging, checkpoints, registry patterns, and configuration helpers that reduce boilerplate in research code. A... -
11
Statistical Rethinking 2023
Statistical Rethinking Course for Jan-Mar 2023
The 2023 edition modernizes and expands on the same curriculum, adjusting exercises and code for newer versions of R, Stan, and supporting packages. It continues to provide scripts for lectures and tutorials, while integrating refinements to examples, notation, and computational workflows introduced that year. Compared with 2022, some models are rewritten for clarity, and teaching materials reflect refinements in McElreath’s evolving presentation of Bayesian data analysis. Students following... -
12
spaGO
Self-contained Machine Learning and Natural Language Processing lib
A Machine Learning library written in pure Go designed to support relevant neural architectures in Natural Language Processing. Spago is self-contained, in that it uses its own lightweight computational graph both for training and inference, easy to understand from start to finish. The core module of Spago relies only on testify for unit testing. In other words, it has "zero dependencies", and we are committed to keeping it that way as much as possible. Spago uses a multi-module workspace to... -
13
corlpack
Ada Library for heterogenous vectors
Corlpack consists of a library and tools aiming to simplify and accelerate programming of small, scientific, computational applications. One of the planned features is the loading and saving of a variety of research data into a single generic data structure, that is much like the named list from R, thus removing the need to learn many data access APIs. -
14
Julia.jl
Curated decibans of Julia programming language
Julia.jl is a curated collection of knowledge resources for the Julia programming language, designed to support high-performance numerical analysis and computational science. The repository aggregates diverse content across domains such as mathematics, physics, data science, optimization, machine learning, and supercomputing. It functions as a structured index, helping developers, researchers, and learners easily find materials to deepen their understanding of Julia’s ecosystem. The project... -
15
SVoice (Speech Voice Separation)
We provide a PyTorch implementation of the paper Voice Separation
SVoice is a PyTorch-based implementation of Facebook Research’s study on speaker voice separation as described in the paper “Voice Separation with an Unknown Number of Multiple Speakers.” This project presents a deep learning framework capable of separating mixed audio sequences where several people speak simultaneously, without prior knowledge of how many speakers are present. The model employs gated neural networks with recurrent processing blocks that disentangle voices over multiple... -
16
Plumbing
Prismatic's Clojure(Script) utility belt
Plumbing is a general-purpose Clojure utility belt and data transformation library endorsed for its pragmatic approach to everyday tasks. It offers a toolkit of macros and functions that simplify common data manipulation patterns, and includes a “Graph” abstraction for structured computation flows. Most of it is also compatible with ClojureScript. Graph is a simple and declarative way to specify a structured computation, which is easy to analyze, change, compose, and monitor. Here's a simple... -
17
Pythonidae
Curated decibans of scientific programming resources in Python
Pythonidae is a curated collection of scientific programming resources in Python, designed to support research and development across a wide range of disciplines. The repository organizes tools and libraries into domain-specific categories, including mathematics, statistics, machine learning, artificial intelligence, biology, chemistry, physics, earth sciences, and supercomputing. It also covers practical areas such as build automation, databases, APIs, computer graphics, and utilities,... -
18
TensorNetwork
A library for easy and efficient manipulation of tensor networks
TensorNetwork is a high-level library for building and contracting tensor networks—graphical factorizations of large tensors that underpin many algorithms in physics and machine learning. It abstracts networks as nodes and edges, then compiles efficient contraction orders across multiple numeric backends so users can focus on model structure rather than index bookkeeping. Common network families (MPS/TT, PEPS, MERA, tree networks) are expressed with concise APIs that encourage... -
19
gradslam
gradslam is an open source differentiable dense SLAM library
gradslam is an open-source framework providing differentiable building blocks for simultaneous localization and mapping (SLAM) systems. We enable the usage of dense SLAM subsystems from the comfort of PyTorch. The question of “representation” is central in the context of dense simultaneous localization and mapping (SLAM). Newer learning-based approaches have the potential to leverage data or task performance to directly inform the choice of representation. However, learning representations... -
20
Sparse Attention
"Generating Long Sequences with Sparse Transformers" examples
Sparse Attention is OpenAI’s code release for the Sparse Transformer model, introduced in the paper Generating Long Sequences with Sparse Transformers. It explores how modifying the self-attention mechanism with sparse patterns can reduce the quadratic scaling of standard transformers, making it possible to model much longer sequences efficiently. The repository provides implementations of sparse attention layers, training code, and evaluation scripts for benchmark datasets. It highlights... -
21
CFD Python
Sequence of Jupyter notebooks featuring the 12 Steps to Navier-Stokes
CFD Python, a.k.a. the 12 steps to Navier-Stokes, is a practical module for learning the foundations of Computational Fluid Dynamics (CFD) by coding solutions to the basic partial differential equations that describe the physics of fluid flow. The module was part of a course taught by Prof. Lorena Barba between 2009 and 2013 in the Mechanical Engineering department at Boston University (Prof. Barba since moved to George Washington University). The module assumes only basic programming... -
22
Zhao
A compilation of "The Princely Party Relationship Network"
zhao is a repository that consolidates research, data, and insights related to Zhao, which is likely an individual’s research collection, notes, or curated resources on deep learning, AI, or computational topics (name and content context suggest specialized study). The project may include code examples, experiment results, references to academic papers, mathematical notes, and supporting scripts to explore specific ML methods, benchmarks, or theoretical findings. Because it aggregates content associated with Zhao, the repository functions as a personal or shared knowledge base for readers who want insight into a body of research rather than a traditional software library. ... -
23
chemfiles
Modern library for chemistry file reading and writing
Chemfiles is a modern and high-quality library for reading and writing trajectory files created by computational chemistry simulations program. These trajectories contains atomic positions, velocities, names, topology and sometimes more. Running simulations produce enormous amounts of data, which has to be post-processed to extract physical information about the simulated system. Chemfiles provides an interface to access this information which is - unified: the same code will work with all the supported formats; - simple: the interface is easy to use and extensively documented. ... -
24
cnn-benchmarks
Benchmarks for popular CNN models
The cnn-benchmarks project is a collection of benchmarking scripts designed to evaluate the performance of convolutional neural networks across different hardware and configurations. It provides standardized implementations of popular CNN architectures, enabling developers to measure training speed, memory usage, and computational efficiency. The project focuses on reproducibility, allowing consistent comparisons between models and environments. It is particularly useful for testing GPUs and... -
25
Python in neuroscience
Collection of tutorials about methods of computational neuroscience
"Python in neuroscience" is a collection of collaboratively edited tutorials on computational neuroscience methods using Python language. Each tutorial is presented as a literate programming tutorial mixing text, code, and figures. The tutorials offer an introduction to basic methods of computational neuroscience and scientific programming in Python. They are authored in the environment called Jupyter Notebook -- you can even try it in your browser.
