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127 search results found
Deepmd Kit
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1,303
A deep learning package for many-body potential energy representation and molecular dynamics
Mdanalysis
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1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Awesome Python Chemistry
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971
A curated list of Python packages related to chemistry
Psi4
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875
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Nequip
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478
NequIP is a code for building E(3)-equivariant interatomic potentials
Openchem
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450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Psi4numpy
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306
Combining Psi4 and Numpy for education and development.
Cclib
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293
Parsers and algorithms for computational chemistry logfiles
Freud
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248
Powerful, efficient particle trajectory analysis in scientific Python.
Vaspy
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220
Manipulating VASP files with Python.
Stk
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214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Geodiff
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211
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Xyz2mol
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195
Converts an xyz file to an RDKit mol object
Westpa
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175
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Sumo
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173
Heavyweight plotting tools for ab initio calculations
Allegro
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169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Vde
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161
Variational Autoencoder for Dimensionality Reduction of Time-Series
Padelpy
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146
A Python wrapper for PaDEL-Descriptor software
Software Development
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145
A primer on software development best practices for computational chemistry
Qcengine
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141
Quantum chemistry program executor and IO standardizer (QCSchema).
Autode
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137
automated reaction profile generation
Qcfractal
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135
A distributed compute and database platform for quantum chemistry.
Qcelemental
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126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Iodata
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108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Qubekit
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85
Quantum Mechanical Bespoke Force Field Derivation Toolkit
Catlearn
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82
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Xtb Python
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81
Python API for the extended tight binding program package
Openfe
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74
The Open Free Energy toolkit
Smact
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69
Python package to aid materials design and informatics
Molencoder
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68
Molecular AutoEncoder in PyTorch
Mdbenchmark
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67
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
Doped
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65
doped is a python package for setting up, parsing and analysing ab-initio defect calculations.
Biosimspace
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64
Code and resources for the EPSRC BioSimSpace project.
Shakenbreak
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63
Defect structure-searching employing chemically-guided bond distortions
Calcus
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61
Quantum Chemistry Web Platform
Electronvisualized
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53
Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.
Catkit
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52
General purpose tools for high-throughput catalysis
Dqc
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52
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Lobsterpy
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51
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
Kallisto
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50
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
Isicle
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49
In silico chemical library engine for high-accuracy chemical property prediction
Biosimspace
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48
An interoperable Python framework for biomolecular simulation.
Tencirchem
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45
Quantum computational chemistry based on TensorCircuit
Overreact
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45
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
Slowquant
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39
Gaussium
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38
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Ccinput
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36
Computational Chemistry Input Generator
Physics Aware Multiplex Gnn
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35
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
Xtb_docs
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33
Aarontools.py
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33
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Thermoparser
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31
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Pythoncompphys
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31
Some python workbooks with various topics from Computational Physics
Adcc
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30
adcc: Seamlessly connect your program to ADC
Pycgtool
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30
Generate coarse-grained molecular dynamics models from atomistic trajectories.
Sella
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29
A Python software package for saddle point optimization and minimization of atomic systems.
Matador
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28
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
Molpy
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28
[WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science
Easyunfold
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26
Band structure unfolding made easy!
Dft_pib_code
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26
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Mdciao
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26
mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods
Chemoton
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26
Surfaxe
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25
Dealing with slabs for first principles calculations of surfaces
Serenity
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24
The release-only repository of the subsystem focused quantum chemistry code Serenity
Graphchem
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24
Graph-based machine learning for chemical property prediction
Architector
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24
The architector python package - for 3D organometallic complex design. C22085
Mrchem
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24
MultiResolution Chemistry
Elementembeddings
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23
Python package to interact with high-dimensional representations of the chemical elements
Grid
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23
Python library for numerical (molecular) integration, interpolation, and differentiation.
Pdyna
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21
Python package to analyse the structural dynamics of perovskites
Icsg3d
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20
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
Gaudi
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20
GaudiMM: A modular optimization platform for molecular design
Pyar
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18
Python program for aggregation and reaction
Screenlamp
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18
screenlamp is a Python toolkit for hypothesis-driven virtual screening
Autocas
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17
Ase Espresso
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17
ase interface for Quantum Espresso
Chemtools
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16
Python tools for quantum chemical calculations
Pylj
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16
Teaching Utility for Classical Atomistic Simulation.
Lmodea Nano
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16
calculate chemical bond strength in solids, surfaces and molecules
Pyvibms
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16
A PyMOL plugin for visualizing vibrations in molecules and solids
Pyqint
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16
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
Scfpy
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15
🎉Simple restricted Hartree-Fock code in Python
Exatomic
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15
A unified platform for theoretical and computational chemists
Pygromostools
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15
This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
Threecees
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14
Conversational Computational Chemistry
Censo
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14
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
Mdacli
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13
Command line interface for MDAnalysis
Octadist
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13
A tool for calculating distortion parameters in coordination complexes.
Pytaser
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12
Python package to simulate differential absorption of crystals from first principles
Ecnet
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12
QSPR-based machine learning for fuel property prediction
Turbomoleio
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12
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
Bicrystal
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11
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
Moleview
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11
MoleView: A Fast and lightweight plug-in for 3D molecular visualization
Cgbind
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11
metallocage construction and binding affinity calculations
Pyqchem
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11
A Python module for scripting with Q-Chem
Seamm
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10
The core of the SEAMM environment and graphical interface.
Enso
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10
energetic sorting of conformer rotamer ensembles
Tscode
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10
TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding poses precisely in an automated way. It is thought as a tool to explore complex multimolecular conformational space fast and systematically, and yield a series of starting points for higher-level calculations.
Py Mcmd
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9
This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
Pycrystal
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9
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Vibrations
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9
Vibrations - a Python Code for Anharmonic Theoretical Vibrational Spectroscopy
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