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118 search results found

Deepchem ⭐ 4,876

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Pennylane ⭐ 2,022

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

Pyscf ⭐ 1,061

Python module for quantum chemistry

Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Schnetpack ⭐ 688

SchNetPack - Deep Neural Networks for Atomistic Systems

Torchani ⭐ 411

Accurate Neural Network Potential on PyTorch

Deepqmc ⭐ 308

Deep learning quantum Monte Carlo for electrons in real space

Parsers and algorithms for computational chemistry logfiles

Qcengine ⭐ 141

Quantum chemistry program executor and IO standardizer (QCSchema).

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Qcfractal ⭐ 135

A distributed compute and database platform for quantum chemistry.

Basis_set_exchange ⭐ 133

A repository for quantum chemistry basis sets

Molecular Design Toolkit ⭐ 131

Notebook-integrated tools for molecular simulation and visualization

Qcelemental ⭐ 126

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Geometric ⭐ 125

Geometry optimization code that includes the TRIC coordinate system

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

Nabladft ⭐ 117

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Δ-QML for medicinal chemistry

Xtb Python ⭐ 81

Python API for the extended tight binding program package

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

Pysisyphus ⭐ 73

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

Qcschema ⭐ 72

A Schema for Quantum Chemistry

SchNet - a deep learning architecture for quantum chemistry

Openfermion Psi4 ⭐ 66

OpenFermion plugin to interface with the electronic structure package Psi4.

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

Openfermion Pyscf ⭐ 62

OpenFermion plugin to interface with the electronic structure package PySCF.

Quantum Chemistry Web Platform

Pyclifford ⭐ 56

An intuitive programming package for simulating and analyzing Clifford circuits, quantum measurement, and stabilizer states with applications to many-body localization, classical shadows, quantum chemistry and error correction code.

Mcmurchie Davidson ⭐ 54

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

Deep Tensor Neural Network

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

Kallisto ⭐ 50

Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.

In silico chemical library engine for high-accuracy chemical property prediction

Openfermion Fqe ⭐ 45

The Fermionic Quantum Emulator (FQE) is a fermionic simulation research tool specializing in quantum circuits emulating fermion dynamics.

Grad-DFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

ARC - Automatic Rate Calculator

Slowquant ⭐ 39

Gaussium ⭐ 38

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.

Aarontools.py ⭐ 33

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Graph Neural Networks ⭐ 33

Graph Neural Networks for Quantum Chemistry

Xtb_docs ⭐ 33

Atoms In Molecules Neural Network Potential

Soaplite ⭐ 31

Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.

adcc: Seamlessly connect your program to ADC

Summer Program ⭐ 30

Repository for all summer program related programs

The Ghent Quantum Chemistry Package for electronic structure calculations

Chemoton ⭐ 26

Dft_pib_code ⭐ 26

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

Theodore Qc ⭐ 25

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

Gauge-including magnetically induced currents.

AutoTST: A framework to perform automated transition state theory calculations

Serenity ⭐ 24

The release-only repository of the subsystem focused quantum chemistry code Serenity

Python library for numerical (molecular) integration, interpolation, and differentiation.

Sfopenboson ⭐ 21

A plugin for Strawberry Fields and OpenFermion, providing methods of simulating bosonic Hamiltonians directly in Strawberry Fields

tools for machine learning in condensed matter physics and quantum chemistry

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.

Pyspectools ⭐ 20

Routines for rotational spectroscopy analysis written in Python 3

Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids

Python program for aggregation and reaction

C++ and Python library for Polarizable Embedding

Python interface for Q-Chem

Pycrawfordprogproj ⭐ 17

Crawford's Quantum Chemistry Exercises by Python approach

Ase Espresso ⭐ 17

ase interface for Quantum Espresso

Libdmet_preview ⭐ 16

A library of density matrix embedding theory (DMET).

A PyMOL plugin for visualizing vibrations in molecules and solids

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

Chemtools ⭐ 16

Python tools for quantum chemical calculations

Quantum Refinement Module

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

Amons-based quantum machine learning for quantum chemistry

Statistical models to predict new materials

Symbolic manipulation of operator strings for quantum chemistry

Naqs For Quantum Chemistry ⭐ 12

Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".

Turbomoleio ⭐ 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.

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

A python package designed to communicate among various chemical and materials calculational tools

Databases and Interoperability in Quantum Chemistry

Thermoanalysis ⭐ 10

Stand-alone thermochemistry in python for ORCA and Gaussian.

Chemcloud Client ⭐ 10

Python client for TeraChem Cloud

SAPT energy calculator built using MDAnalysis and Psi4

Qc_pymol ⭐ 10

Scripts for using pymol together with quantum chemistry programs

energetic sorting of conformer rotamer ensembles

The Tandem Tool (T3) for automated chemical kinetic model development

Nano Qmflows ⭐ 9

Package containing several workflows to compute molecular properties for nanomaterials

Generative model for molecular distance geometry

Plots absorption spectra from from ORCA output files

Automatic MR based on PySCF

Open source graphical interface to various DFT/Quantum chemistry codes

Point symmetry analysis tool for theoretical chemistry objects

MOHA: MOlecular HAmiltonian

Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian

Modelhamiltonian ⭐ 8

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

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