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bfit

Fit a convex sum of positive basis functions to any probability distribution

calcdb2

Database for quantum chemical calculation

cardboardlint

Cheap lint solution for PRs

cellcutoff

Library for periodic boundary conditions and real-space cutoff calculations

cgbasis

chem371-lw-quantumchemistrylab

Course material for an undergraduate lab course on quantum chemistry

chemtools

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

ci

A C++ library for performing CI calculations

cookiecutter-python

A cookiecutter template to create a Python project with Travis/Anaconda running out of the box

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

denspart

Atoms-in-molecules density partitioning schemes based on stockholder recipe

diverseselector

Methods for selecting diverse (molecular) database.

e3nn

A modular framework for neural networks with Euclidean symmetry

gbasis

Python library for Gaussian basis function evaluation & integrals

grid

Python library for Molecular Integration

horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

hortonqa

Testing repository for HORTON QA scripts

iodata

molden2aim

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.

mpnn

Open source implementation of "Neural Message Passing for Quantum Chemistry"

notebooks

Collection of Jupyter notebooks for computational chemistry

physnet

Code for training PhysNet models

procrustes

psi4-binder

psi4education

Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4-education instructor repo.

psi4numpy

Combining Psi4 and Numpy for education and development.

pyanno_voting

PyAnno annotating things and labeling things and sorting things

qml

QML: Quantum Machine Learning

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

sphinx-gallery

Sphinx extension for automatic generation of an example gallery