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ash

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

codeup-pta-b

算法笔记的Codeup练习和部分PTA-Basic Level 题

cpp-quantum-chemistry-practice

data-structure

dftbpy

DFTBpy is an open source project, intended for education and simulation, which implements and explores the DFTB/SCC-DFTB method and its features. It is developed in Python with C extensions.

dftbpy_fullpy

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

epic_ii_tully_model

Lecture about how to implement a trajectory surface hopping code based on the Tully scheme and his model 1

hello-world

lichem

This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable and frozen electron density force fields. Functionality is also present for standard point-charge based force fields, pure MM, and pure QM calculations.

programmingprojects

C++ Programming Tutorial in Chemistry

psi4

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

pta-a

qc2-teaching

Resources for teaching quantum chemistry courses in Bonn

qmmm_pme

psi4/openmm

quantum_dynamics

Quantum Dynamics script for the time evolution of the wavepacket in the case of the Tully article

s-o-mqc-hw

Solutions for Modern Quantum Chemistry, Szabo & Ostlund

schrodingereq_1d_tutorial

Solving Schrodinger Equation Numerically

segment-anything

The repository provides code for running inference with the SegmentAnything Model (SAM), links for downloading the trained model checkpoints, and example notebooks that show how to use the model.

serenity

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

tinker

Tinker: Software Tools for Molecular Design

tn_tutorial

Tutorial for TN algorithms