quchem Goto Github PK

attiny13-tinyoleddemo

I²C OLED on an ATtiny10/13/202

autogamess

This is a python module for automating Raman calculations using GAMESS(us).

avrdude

AVRDUDE is a utility to program AVR microcontrollers

biomedical-image-analysis-in-python

computationalphysics

Introductory course in Computational Physics, including linear algebra, eigenvalue problems, differential equations, Monte Carlo methods and more.

computationalphysics2

Advanced course in Computational Physics, see texbook at http://compphysics.github.io/ComputationalPhysics2/doc/LectureNotes/_build/html/ with an emphasis on computational quantum mechanics, machine learning and quantum computing.

computationalphysicsmsu

For weekly plans, slides etc this site contains all relevant info

course2manybodymethods

The link to the website is at

dlwpt-code

Code for the book Deep Learning with PyTorch by Eli Stevens, Luca Antiga, and Thomas Viehmann.

donofsw

Donostia Natural Orbital Functional Software

handson-ml2

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

handson-ml3

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

machinelearning

Course on Machine Learning and Statistical data Analysis with book at https://compphysics.github.io/MachineLearning/doc/LectureNotes/_build/html/intro.html. Contains Linear and Logistic Regression, Neural Networks and Deep Learning methods, Decision Trees, Random forests, Boosting methods and other ensemble methods, support vector machines and cen

mlsummerschool

Material on Machine Learning methods applied to Physics analysis, with an emphasis on Regression and Deep Learning Methods. https://compphysics.github.io/MLSummerSchool/doc/web/course.html gives you direct access to the learning material with lectures slides and jupyter notebooks.

mml-companion

This is a companion to the ‘Mathematical Foundations’ section of the book, Mathematics for Machine Learning by Marc Deisenroth, Aldo Faisal and Cheng Ong, written in python for Jupyter Notebook.

molecular-geometry-analysis

molssi-python-webinar-2020

This is code associated with the MolSSI python webinar the April 2020.

mopac

Molecular Orbital PACkage

periodic-nbo

periodic-table

programmingprojects

C++ Programming Tutorial in Chemistry

psi4

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

psi4numpy

Combining Psi4 and Numpy for education and development.

pynof

Natural-orbital Functional based on PySCF

pyscf

Python module for quantum chemistry

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qcfractal

A distributed compute and database platform for quantum chemistry.

qgss-2023

All things Qiskit Global Summer School 2023: Theory to Implementation - Lecture notes, Labs and Solutions

quantum_simulation_with_iao

This repository contain the code used in " Quantum simulation of molecular systems with intrinsic atomic orbitals" paper https://arxiv.org/abs/2011.08137

spice-dataset

A collection of QM data for training potential functions