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alphafold2

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

atomistic-simulation-tutorial

Atomistic simulation hands on tutorial on Matlantis

biaspotpy

An optimizer for quantum chemical calculation including artificial force induced reaction method

findmesx

It can be used to find minima of intersecting regions (intersecting seams).

fuzzingtool

Fuzzing tool for web application penetration test

gnn-sc-afir

grrm23utils

For using utilities to easily implement user-developed tools (GRRM23)

hartreefock_py

Very very simple implementation of Hartree Fock method

lj_particle_dynamics

Lennard-Jones particle dynamics (for the practice of molecular dynamics)

lup_for_2dpes

Toy program of Locally Updated Plains method

morfeus

A Python package for calculating molecular features

mudslide

Python implementation of Tully's Fewest Switches Surface Hopping

other_tools

programmingprojects

C++ Programming Tutorial in Chemistry

pyaimd

A program for ab initio molecular dynamics

pysages

Python Suite for Advanced General Ensemble Simulations

pysisyphus

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

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

sella

A Python software package for saddle point optimization and minimization of atomic systems.

shs4py

Python-base script to calculate Scaled Hypersphere Searching method

ss0832.github.io

substituentsubstitution

Substituent Substitution Program (for .xyz file format)

tblite

Light-weight tight-binding framework

three-bodies

🪐 Three body simulation in Wasm

utilities