Search Results for "computational chemistry software"
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Showing 91 open source projects for "computational chemistry software"
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ChemCrow
Chemcrow
...It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development. -
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DeepChem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, etc
...All tutorials are designed to be run on Google collab (or locally if you prefer). Tutorials are arranged in a suggested learning sequence that will take you from beginner to proficient at molecular machine learning and computational biology more broadly. -
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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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Claude Scientific Skills
A set of ready to use Agent Skills for research, science, engineering
Claude Scientific Skills is a large open source collection of ready-to-use scientific capabilities that extend AI coding agents into full research assistants. The project provides more than 170 curated skills covering domains such as genomics, drug discovery, medical imaging, physics, and advanced data analysis. Each skill bundles documentation, examples, and tool integrations so agents can reliably execute complex multi-step scientific workflows. The framework follows the open Agent Skills... -
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Covalent workflow
Pythonic tool for running machine-learning/high performance workflows
Covalent is a Pythonic workflow tool for computational scientists, AI/ML software engineers, and anyone who needs to run experiments on limited or expensive computing resources including quantum computers, HPC clusters, GPU arrays, and cloud services. Covalent enables a researcher to run computation tasks on an advanced hardware platform – such as a quantum computer or serverless HPC cluster – using a single line of code. -
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AlphaFold 3
AlphaFold 3 inference pipeline
...The system is designed for scientific research applications in structural biology, biochemistry, and bioinformatics, enabling accurate modeling of proteins, ligands, and covalent modifications. Users can perform local predictions via Docker containers, integrating AlphaFold 3’s inference process with provided JSON input configurations. The software includes flexible options for running both data preprocessing and GPU-accelerated inference, allowing users to adapt to available computational resources. -
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Cybergod
A program that can do anything to earn money without human operators
AGI Computer Control is an experimental autonomous software system designed to operate independently and generate income without human intervention. It aims to simulate artificial general intelligence (AGI) by leveraging evolutionary algorithms, deep active inference, and other advanced AI techniques. The project explores the boundaries of machine autonomy and self-directed behavior in computational environments. -
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PyMC3
Probabilistic programming in Python
PyMC3 allows you to write down models using an intuitive syntax to describe a data generating process. Fit your model using gradient-based MCMC algorithms like NUTS, using ADVI for fast approximate inference — including minibatch-ADVI for scaling to large datasets, or using Gaussian processes to build Bayesian nonparametric models. PyMC3 includes a comprehensive set of pre-defined statistical distributions that can be used as model building blocks. Sometimes an unknown parameter or variable... -
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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,... -
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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... -
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Loki Mode
Multi-agent autonomous startup system for Claude Code
Loki Mode is a multi-agent autonomous execution system designed to take structured product requirements or specifications and autonomously drive the creation, testing, deployment, and scaling of complex software projects using a large team of specialized AI agents. It orchestrates dozens of agent types across swarms that handle designated roles — such as architecture, coding, QA, deployment, and business workflows — running in parallel to cover both engineering and operational tasks without continuous human intervention. By supporting multiple AI providers (like Claude Code, OpenAI Codex CLI, and Google Gemini CLI), loki-mode dynamically selects and spawns only the needed agents for a given project, optimizing computational resources and task throughput. ... -
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TensorFlow Quantum
Open-source Python framework for hybrid quantum-classical ml learning
TensorFlow Quantum is an open-source software framework designed for building and training hybrid quantum-classical machine learning models within the TensorFlow ecosystem. The framework enables researchers and developers to represent quantum circuits as data and integrate them directly into machine learning workflows. By combining classical deep learning techniques with quantum algorithms, the platform allows experimentation with quantum machine learning methods that may offer advantages for certain computational tasks. ... -
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PyRx - Virtual Screening Tool
Virtual Screening software for Computational Drug Discovery
PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results. While it is true that there is no magic button in the drug discovery process, PyRx includes docking wizard with easy-to-use user interface which makes it a valuable tool for Computer-Aided Drug Design. ... -
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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. It offers extended features, comes with private support, and is accessible in the... -
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
...Theory Comput. 13 (2017), 3955-3960 M.Döntgen, F.Schmalz, W.A.Kopp, L.C.Kröger, K.Leonhard, "Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations", J. Chem. Inf. Model. 58 (2018), 1343-1355 Check the Wiki for bug reports and fixes. -
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MzDOCK - Multiple Ligand Docking Tool
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
- Molecular Docking Virtual Screening Tool To Aid In Drug Discovery Research. - Published in Wiley, Journal of Computational Chemistry . Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27390 - Developed with Synchronized functioning of Python and Batch scripts -Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK - Integrated with Molecule Drawing Tool - JSME Editor - If you are facing any issues or for queries . ... -
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ERmod
Approximate solvation free energy calculator
ERmod (Energy Representation Module) is a program to calculate the solvation free energy based on the energy representation method (J. Chem. Phys. 113, 6070 (2000)). The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation software, such as LAMMPS, GROMACS and/or AMBER. -
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KherveFitting
Fit X-ray Photoelectron Spectroscopy (XPS) and XAS data
KherveFitting is a full featured XPS, XAS and Raman fitting software for Windows & macOS that is simple and easy to use. KherveFitting can open Excel files (.xlsx) or import/convert .vms, .avg, .kal, .spe (Thermo, Kratos, Specs, Scienta, Omicron, Phi) files into Excel format. 5 background types available: Tougaard, Shirley, Smart, Adaptive Smart. Various peak fitting models: Product and Sum of Gaussian and Lorentzian (GL & SGL), Voigt, Asymmetric Lorentzian (LA), Doniac-Sunjic (G*DS) and... -
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PoseidonQ - AI/ML Based QSAR Modeling
ML based QSAR Modelling And Translation of Model to Deployable WebApps
- This Software was made with an intention to make QSAR/QSPR development more efficient and reproducible. - Published in ACS, Journal of Chemical Information and Modeling . Link : https://pubs.acs.org/doi/10.1021/acs.jcim.4c02372 - Simple to use and no compromise on essential features necessary to make reliable QSAR models. - From Generating Reliable ML Based QSAR Models to Developing Your Own QSAR WebApp. For any feedback or queries, contact kabeermuzammil614@gmail.com - Available on... -
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relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using... -
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Computational electromagnetics software. Uses surface Method of Moments, enhanced by using the Multilevel Fast Multipole Method. Code is parallelized and runs on laptops, desktops and clusters. The code precision is adjustable, it is fast and uses little memory. CFIE is used for closed surfaces, and EFIE for open PEC surfaces. Can function on GMSH, GiD and ANSYS meshes.
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PhiPsi
An eXtended Finite Element Method (XFEM) Software.
PhiPsi is a 2D and 3D computational solid mechanics program, which involves the extended finite element method (XFEM), as well as the finite element method (FEM). PhiPsi is written in Fortran and compiled using the GNU Fortran compiler (gfortran). PPView is a visualization tool for PhiPsi. PPView can be used to import Abaqus inp file, view the model defined in the PhiPsi keywords file (*.kpp), edit PhiPsi keywords file, perform a PhiPsi simulation, and view the simulation result files... -
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Digraph3
A collection of python3 modules for Algorithmic Decision Theory
This collection of Python3 modules provides a large range of implemented decision aiding algorithms useful in the field of outranking digraphs based Multiple Criteria Decision Aid (MCDA), especially best choice, linear ranking and absolute or relative rating algorithms with multiple incommensurable criteria. Technical documentation and tutorials are available under the following link: https://digraph3.readthedocs.io/en/latest/ The tutorials introduce the main objects like digraphs,... -
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ED Software project contains several programs used (mostly) for processing gas-phase electron diffraction (GED) experimental data.
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Workalendar
Worldwide holidays and workdays computational toolkit
Worldwide holidays and workdays computational toolkit. Workalendar is a Python module that offers classes able to handle calendars, list legal/religious holidays and give working-day-related computation functions. This library is ready for production, although we may warn eventual users: some calendars may not be up-to-date, and this library doesn’t cover all the existing countries on earth (yet).
