Wodnerstruck's repositories
Codeup-PTA-B
算法笔记的Codeup练习和部分PTA-Basic Level 题
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.
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.
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
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
qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
S-O-MQC-HW
Solutions for Modern Quantum Chemistry, Szabo & Ostlund
qmmm_pme
psi4/openmm
Quantum_Dynamics
Quantum Dynamics script for the time evolution of the wavepacket in the case of the Tully article
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