bjodah / chempy
⚗ A package useful for chemistry written in Python
☆546Updated this week
Related projects: ⓘ
- A curated list of Python packages related to chemistry☆1,106Updated last week
- A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.☆217Updated 3 weeks ago
- Python version of the amazing Reaction Mechanism Generator (RMG).☆382Updated this week
- Powerful, efficient particle trajectory analysis in scientific Python.☆270Updated this week
- Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)☆616Updated 3 weeks ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆250Updated last month
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆368Updated 2 months ago
- Files used in TMP Chem videos on computational chemistry☆213Updated 4 years ago
- The chemistry library you were waiting for☆213Updated last year
- A Python package for chemical engineering☆169Updated 6 months ago
- NWChem: Open Source High-Performance Computational Chemistry☆496Updated 2 weeks ago
- A curated list of Cheminformatics libraries and software.☆680Updated 6 months ago
- Parsers and algorithms for computational chemistry logfiles☆324Updated this week
- CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.☆288Updated this week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆959Updated last week
- An open library for the analysis of molecular dynamics trajectories☆584Updated this week
- pyiron - an integrated development environment (IDE) for computational materials science.☆356Updated last week
- DFTB+ general package for performing fast atomistic simulations☆325Updated last week
- Python wrapper for the PubChem PUG REST API.☆383Updated 5 months ago
- Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modelin…☆436Updated this week
- Data mining for materials science☆466Updated this week
- Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the…☆215Updated this week
- Python module for quantum chemistry☆1,200Updated 2 weeks ago
- Combining Psi4 and Numpy for education and development.☆333Updated 8 months ago
- Extensible periodic table for python☆135Updated 2 months ago
- The database of chemical parameters used with Reaction Mechanism Generator☆95Updated last week
- chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)☆186Updated 3 weeks ago
- Deep learning for molecules and materials book☆606Updated last year
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆249Updated last month
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆160Updated 11 months ago