Pinned Repositories
AIMNet2
ard_gsm
Automated reaction discovery and dataset generation with the growing string method
autochem
A library for manipulating molecular descriptors
autofile
Filesystem database manager for AutoMech
autoio
I/O interfaces for external codes used by AutoMech
AutomaticReactionDiscovery
Using quantum chemical computation to find important reactions without requiring human intuition.
BOLLaMa
ccsun21.github.io
Git repository for ccsun21.github.io
pyGSM
Thermal and photochemical reaction path optimization and discovery
quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
CCSun21's Repositories
CCSun21/pyGSM
Thermal and photochemical reaction path optimization and discovery
CCSun21/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
CCSun21/AIMNet2
CCSun21/autochem
A library for manipulating molecular descriptors
CCSun21/autofile
Filesystem database manager for AutoMech
CCSun21/autoio
I/O interfaces for external codes used by AutoMech
CCSun21/BOLLaMa
CCSun21/ccsun21.github.io
Git repository for ccsun21.github.io
CCSun21/covalent-slurm-plugin
Executor plugin interfacing Covalent with Slurm
CCSun21/cp2kdata
cp2k postprocessing tools
CCSun21/datalab
datalab is a place to store experimental data and the connections between them.
CCSun21/dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
CCSun21/full-stack-fastapi-template
Full stack, modern web application template. Using FastAPI, React, SQLModel, PostgreSQL, Docker, GitHub Actions, automatic HTTPS and more.
CCSun21/himatcal
CCSun21/molstar
A comprehensive macromolecular library
CCSun21/FastUI
Build better UIs faster.
CCSun21/KinBot
Automated reaction pathway search for gas-phase molecules
CCSun21/mechanalyzer
Tools construction, manipulation, visualization of chemical mechanisms
CCSun21/mechdriver
Automated workflow routines for calculating theoretical data for reaction mechanisms
CCSun21/py-conformational-sampling
CCSun21/pyMCD
python code for Multi-Coordinate Driving (MCD) method
CCSun21/pynta
Pynta - an automated workflow for reaction path exploration on metallic surfaces
CCSun21/pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
CCSun21/reacnetgenerator
an automatic reaction network generator for reactive molecular dynamics simulation
CCSun21/react-flask-hello
Create web applications with React and connected them to your own Python Flask backend API. Compatible with Gitpod.
CCSun21/segment-anything-gradio-ui
A segment anything gradio ui demo.
CCSun21/sella
A Python software package for saddle point optimization and minimization of atomic systems.
CCSun21/solvation-analysis
A comprehensive tool for analyzing liquid solvation structure.
CCSun21/Streamlit-Image-Annotation
Streamlit component for image annotation.
CCSun21/windows
Windows in a Docker container.