Six_ligand's repositories
aiida-vasp
A plugin to AiiDA for running simulations with VASP
beautiful-atoms
Python module for drawing and rendering beautiful atoms and molecules using Blender.
deltaspin
A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
effmass
Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
ElectrochemicalKinetics.jl
Electrochemical reaction rate modeling and nonequilibrium phase maps (via AD)
gocia
Global Optimizer for Clusters, Interfaces, and Adsorbates
LobsterPy
Package to automatically analyze Lobster runs
matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
ml-catalysis
Machine Learning for Catalysis
openai-cookbook
Examples and guides for using the OpenAI API
pivotpy
Python Processing Tool for Vasp Ipnut/Output
ProgrammingProjects
C++ Programming Tutorial in Chemistry
py4vasp
Python interface for VASP
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
quacc
quacc is a flexible and extensible platform for high-throughput computational materials science and quantum chemistry.
RedStar-Iron
Config files for my GitHub profile.
ShakeNBreak
Defect structure-searching method employing chemically-guided bond distortions to locate ground-state and metastable structures of point defects in solid materials.
simple-dftd3
reimplementation of the DFT-D3 program
SMACT
Python package to aid materials design and informatics
Tc-Tn-cal-e2e_v2
An end-to-end Python script to determine the transition temperature of 2D magnets from the crystal structure information.
tpot
grand canonical DFT (GC-DFT) for geo-opt, NEB and AIMD
ts-tbt-sisl-tutorial
Tutorials for the sisl-TBtrans-TranSiesta suite
VASP_LOL
VASP - Localized Orbital Locator
vaspup2.0
VASP Convergence Testing (for Energy & Dielectric Constants)
VASPWheels
Tools designed for first-principles computations.
wherewulff
WhereWulff: An Automated Workflow to Democratize and Scale Complex Material Discovery for Electrocatalysis
zotero-style
Ethereal Style for Zotero