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The Top 23 Computational Chemistry Open Source Projects

Open source projects categorized as Computational Chemistry
Categories > Computational Chemistry
Elementembeddings ⭐ 23
Python package to interact with high-dimensional representations of the chemical elements
most recent commit 4 months ago
Grid ⭐ 23
Python library for numerical (molecular) integration, interpolation, and differentiation.
most recent commit 3 months ago
Lemon ⭐ 22
A framework for rapidly mining structural information from the Protein Data Bank
total releases 5most recent commit 4 years ago
Chem.cr ⭐ 22
Library for dealing with computational chemistry files
most recent commit 4 months ago
Pdyna ⭐ 21
Python package to analyse the structural dynamics of perovskites
most recent commit 3 months ago
Quack ⭐ 20
QuAcK: a software for emerging quantum electronic structure methods
most recent commit 3 months ago
Molfunc ⭐ 20
fast functionalisation of molecules
total releases 8most recent commit 2 years ago
Pyada ⭐ 20
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
most recent commit 4 months ago
Qcmaquis ⭐ 20
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
most recent commit a year ago
Gaudi ⭐ 20
GaudiMM: A modular optimization platform for molecular design
most recent commit 2 years ago
Icsg3d ⭐ 20
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
most recent commit 2 years ago
Qmcchem2 ⭐ 19
QMC=Chem version 2
most recent commit 3 months ago
Pyar ⭐ 18
Python program for aggregation and reaction
most recent commit 6 months ago
Screenlamp ⭐ 18
screenlamp is a Python toolkit for hypothesis-driven virtual screening
most recent commit 6 years ago
Autocas ⭐ 17
most recent commit a year ago
Qptuna ⭐ 17
QPTUNA: QSAR model building with the optuna framework
most recent commit 2 years ago
Ase Espresso ⭐ 17
ase interface for Quantum Espresso
total releases 2most recent commit 3 years ago
Readuct ⭐ 16
most recent commit 5 months ago
Chemgymrl ⭐ 16
most recent commit 4 months ago
Pyvibms ⭐ 16
A PyMOL plugin for visualizing vibrations in molecules and solids
most recent commit 2 years ago
Lmodea Nano ⭐ 16
calculate chemical bond strength in solids, surfaces and molecules
most recent commit a year ago
Pyqint ⭐ 16
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
most recent commit 4 months ago
Pylj ⭐ 16
Teaching Utility for Classical Atomistic Simulation.
most recent commit 3 years ago
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