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306 search results found
Moldqn Pytorch
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40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Slowquant
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39
Molmass
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39
Molecular Mass Calculations. Forked from https://pypi.org/project/molmass
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.
Pyco2sys
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38
Marine carbonate system calculations in Python
Stoichiograph
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37
Spell words with elemental symbols from the periodic table ("He", "Cu", etc).
Kinbot
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37
Automated reaction pathway search for gas-phase molecules
Psikit
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37
psi4+RDKit
Ai2 Kit
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36
A toolkit featured artificial intelligence ร ab initio for computational chemistry research.
Molml
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36
A library to interface molecules and machine learning.
Symmer
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35
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
Pycontact
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34
Analysis of non-covalent interactions in MD trajectories
Mddatasetbuilder
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34
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
Graph Neural Networks
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33
Graph Neural Networks for Quantum Chemistry
Aarontools.py
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33
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Chembience
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33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Thermoparser
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31
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Soaplite
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31
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
Aimnet
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31
Atoms In Molecules Neural Network Potential
Phreeqpython
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30
Object-oriented python wrapper for the VIPhreeqc module
Chemlib
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30
๐งช A comprehensive chemistry library for Python.
Spitfire
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30
Spitfire is a Python/C++ library for constructing tabulated chemistry models and solving differential equations.
Sella
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29
A Python software package for saddle point optimization and minimization of atomic systems.
Pynta
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29
Pynta - an automated workflow for reaction path exploration on metallic surfaces
Gqcp
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29
The Ghent Quantum Chemistry Package for electronic structure calculations
Chemispy
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28
A library for using chemistry in your applications
Patentchem
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27
Downloads USPTO patents and finds molecules related to keyword queries
Gopem
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27
GUI for OPEM library
Chemoton
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26
Uclchem
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26
UCLCHEM - A gas-grain chemical code for Astrochemistry.
Metgem
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26
Calculation and visualization of molecular networks based on t-SNE algorithm
Dft_pib_code
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26
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Datalab
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25
datalab is a place to store experimental data and the connections between them.
Catplot
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25
A Python Library for Energy Profile and Abstract Grid(2D/3D) plotting
Chemtools
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25
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
Serenity
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24
The release-only repository of the subsystem focused quantum chemistry code Serenity
Autotst
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24
AutoTST: A framework to perform automated transition state theory calculations
Py Smps
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24
Python library for the analysis and visualization of data from a Scanning Mobility Particle Sizer (SMPS) and other similar instruments (SEMS, OPC's).
Mrchem
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24
MultiResolution Chemistry
Prototype Entanglement Forging
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24
A module for simulating chemical and physical systems using a Variational Quantum Eigensolver (VQE) enhanced by Entanglement Forging.
Neuralxc
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24
Implementation of a machine learned density functional
Electrostatics.github.io
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23
APBS & PDB2PQR - software for biomolecular electrostatics and solvation
Autoforce
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23
Sparse Gaussian Process Potentials
Tinyself
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21
Self-like language implemented in the RPython language toolkit.
Rdfpy
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21
A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
Hymd
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21
Massively parallel hybrid particle-field molecular dynamics in Python.
Ezreson
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21
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
Gryffin
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21
Cmlkit
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21
tools for machine learning in condensed matter physics and quantum chemistry
Gebpy
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20
GebPy is a Python-based, open source tool for the generation of geological data of minerals, rocks and complete lithological sequences. The data can be generated randomly or with respect to user-defined constraints, for example a specific element concentration within minerals and rocks or the order of units within a complete lithological profile.
Pybox
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20
A box-model that automatically creates and solves equations used to describe the evolution in atmospheric composition using Python with Numba and, optionally, Fortran.
Kaggle Champs Scalar Coupling
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20
19th place solution in "Predicting Molecular Properties"
Quantarhei
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20
Open Quantum System Theory for Molecular Systems
Rxn Chemutils
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19
Chemistry-related Python utilities used in the RXN universe
Molecular Vae
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19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Cheminformatics Microservice
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19
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Correlationplus
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18
A Python package to calculate, visualize and analyze correlation maps of proteins.
Chempy
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18
A chemistry toolkit for Python
Qcl
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18
Quantum Chemistry Laboratory package
Labgraph
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18
A graph database tool for experimental data in materials science and chemistry.
Microlab
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18
DEPRECATED! See https://github.com/FourThievesVinegar/solderless-m
Accdb
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18
A Computational Chemistry DataBase
Ptable
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18
๐จโ๐ฌ A TUI periodic table and chemistry reference
Firstyear
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18
This repository contains the work I've done in my first year along with some study materials which I had collected.
Multirefpredict
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18
Automated workflow to predict multireference character of molecules in quantum chemistry calculation
Autocas
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17
Cliptoe
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17
Command Line Interactive Periodic Table of Elements in multiple languages
Pycrawfordprogproj
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17
Crawford's Quantum Chemistry Exercises by Python approach
Ase Espresso
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17
ase interface for Quantum Espresso
Adme Pred Py
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16
Python implementation of common ADME properties.
Arcpy
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16
Python and R Tools for Use in ArcGIS and other interfaces
Pylj
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16
Teaching Utility for Classical Atomistic Simulation.
Chemtools
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16
Python tools for quantum chemical calculations
Dsmacc
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16
Dynamically Simple Model of Atmospheric Chemical Complexity
Gps
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16
code for "A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms" (Gao et al., CNF'16)
Batcan
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16
Battery--Cantera: Modeling fundamental physical chemistry in batteries using Cantera.
Chemprop
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16
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Pbcpy
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16
Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy
Mongodb Chemistry
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16
Ideas for chemical similarity searches in MongoDB.
Dionysus
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15
For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/d
Pytopomat
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15
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Qrefine
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15
Quantum Refinement Module
Kgrid
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15
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
Exatomic
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15
A unified platform for theoretical and computational chemists
Find_sds
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15
Find safety data sheet (SDS) for chemicals using their CAS numbers
Pytzer
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15
The Pitzer model for chemical activities and equilibria in aqueous solutions in Python
Social Chemistry 101
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15
Social Chemistry 101: Learning to Reason about Social and Moral Norms
Pynist
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15
PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.
Mol2chemfigpy3
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15
a python 3 version of mol2chemfig
Aqml
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14
Amons-based quantum machine learning for quantum chemistry
Cat
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14
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
Py2sambvca
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14
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
Octadist
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13
A tool for calculating distortion parameters in coordination complexes.
Pygauss
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13
An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
Mongochemserver
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13
Server code for MongoChem chemical data
Cdk_pywrapper
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13
A Python wrapper for the Chemistry Development Kit (CDK)
Mechwolf
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13
โ๏ธ๐บ Robotic chemistry made easy
Qc Dmet
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13
QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry
Lbnlp
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13
Common NLP (text mining) tools for materials science and chemistry, for groups at Lawrence Berkeley National Lab (LBNL) and beyond.
Organic Chemistry Reaction Prediction Using Nmt
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13
organic chemistry reaction prediction using NMT with Attention
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