Stars
144
Forks
40
Language
Python
Last Updated
May 20, 2024
Similar Repos
| Repo | Language | Stars | Description | Updated At |
|---|---|---|---|---|
| Python | 49 | Enable cheminformatics and quantum chemistry | Apr 25, 2023 | |
| Python | 121 | A distributed compute and database platform for quantum chemistry. | Apr 04, 2023 | |
| Python | 4279 | Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology | Apr 24, 2023 | |
| Python | 2 | Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology | Mar 07, 2022 | |
| Python | 36 | Quantum computational chemistry based on TensorCircuit | Apr 27, 2023 | |
| Python | 262 | Quantum circuits for simulations of quantum chemistry and materials. | Jul 24, 2022 | |
| Python | 20 | Quantum Chemistry Web Platform | Jun 16, 2022 | |
| Python | 5 | High-Throughput Computational Physics Framework | Apr 24, 2023 | |
| Jupyter Notebook | 14 | Computational Materials Science(Book) | Nov 27, 2023 | |
| Fortran | 4 | NWChem: Open Source High-Performance Computational Chemistry | Jan 20, 2022 | |
| Fortran | 384 | NWChem: Open Source High-Performance Computational Chemistry | May 08, 2023 | |
| Python | 2 | Computational Materials Science Tool Kit | Nov 29, 2022 | |
| C++ | 134 | Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, … | Apr 15, 2023 | |
| C++ | 2 | Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, … | Mar 04, 2024 | |
| R | 2 | Computational, High-throughput Individual Identification through Microsatellite Profiling | Nov 16, 2022 | |
| Python | 6 | ChemHTPS is an automated high-throughput screening platform for generating materials and chemical data | Apr 01, 2022 | |
| Jupyter Notebook | 20 | Generate canonical molecule identifiers for quantum chemistry database | Jul 12, 2022 | |
| Python | 2 | High-throughput Work Function Database and ML model | Oct 12, 2022 | |
| Jupyter Notebook | 2 | A Common Platform for the study related to Bioinformatics, Computational Biology and Computational Chemistry. | Nov 23, 2022 | |
| Python | 8 | Computational materials science workflow management in Python | Mar 22, 2023 | |
| Jupyter Notebook | 5 | Biology and Chemistry Computational Research | Jun 23, 2022 | |
| C# | 18 | High throughput bulk database access for Sitecore. | Sep 09, 2020 | |
| C | 37 | Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics. | May 25, 2022 | |
| CSS | 2 | Materials for an "Introduction to Quantum Chemistry" course built using sphinx | Jul 29, 2023 | |
| Jupyter Notebook | 2 | High-throughput calculations and machine learning for discovering 2D ferromagnetic materials | Mar 03, 2023 | |
| C++ | 2 | Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular … | Apr 07, 2023 | |
| C++ | 310 | Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular … | Apr 28, 2023 | |
| Julia | 6 | extensible, lightweight, high-throughput, high-level workflow framework that aims to automate ab initio calculations for the … | Aug 18, 2022 | |
| Python | 13 | Databases and Interoperability in Quantum Chemistry | Jan 03, 2023 | |
| C++ | 3 | High Performance library for the CCSD(T) algorithm in quantum chemistry | Jan 11, 2023 | |
| Python | 38 | PrimerServer2: a high-throughput primer design and specificity-checking platform | Jul 31, 2022 | |
| None | 20 | :earth_americas: Review materials for bioinformatics, computational biology, and science in general | Aug 09, 2022 | |
| C++ | 181 | High-throughput simulation platform for Artificial Intelligence reseach | Aug 11, 2022 | |
| Python | 38 | atomate2 is a library of computational materials science workflows | Aug 10, 2022 | |
| Jupyter Notebook | 3 | Continuous and High-Throughput Allocation of Digital Object Identifiers for Materials Data in the Materials Project | Jan 13, 2021 | |
| Python | 25 | Containerised components for cheminformatics and computational chemistry | Aug 21, 2022 | |
| Python | 273 | Parsers and algorithms for computational chemistry logfiles | Apr 24, 2023 | |
| Python | 2 | Parsers and algorithms for computational chemistry logfiles | Mar 28, 2023 | |
| C++ | 795 | Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python | Apr 23, 2023 | |
| C++ | 3 | Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python | Apr 13, 2023 | |
| Python | 3 | Interface between Quantum Chemistry programs and RDKit | Aug 24, 2020 | |
| C++ | 51 | Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, … | Jul 27, 2022 | |
| C++ | 2 | Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, … | Aug 13, 2019 | |
| PHP | 12 | Database-driven datfile creation platform | Mar 07, 2021 | |
| Jupyter Notebook | 225 | pyiron - an integrated development environment (IDE) for computational materials science. | Aug 10, 2022 | |
| Jupyter Notebook | 2 | pyiron - an integrated development environment (IDE) for computational materials science. | Aug 03, 2023 | |
| Python | 55 | Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry | May 30, 2023 | |
| Gnuplot | 10 | Computational chemistry with free and open source software | Sep 02, 2022 | |
| Fortran | 483 | Quantum chemistry and solid state physics software package | Aug 15, 2022 | |
| Python | 132 | Quantum chemistry program executor and IO standardizer (QCSchema). | Apr 25, 2023 |