Pinned Repositories
1st_VASPKIT_CUP
Source codes of the 1st VASPKIT-PAPATERA CUP Awards
2022-Machine-Learning-Specialization
2DCalculations
Code for simulating 2D layered materials!
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.
bediakolab_scripts
Various scripts of relevance for Bediako lab, including those used in 'Tunable electrochemistry at twisted bilayer graphene'
CiderPress
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
compchem_toolkit
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
current_density
Current density using gpaw and ase
deltaspin
A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
RedStar-Iron's Repositories
RedStar-Iron/2022-Machine-Learning-Specialization
RedStar-Iron/aiida-vasp
A plugin to AiiDA for running simulations with VASP
RedStar-Iron/beautiful-atoms
Python module for drawing and rendering beautiful atoms and molecules using Blender.
RedStar-Iron/deltaspin
A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
RedStar-Iron/effmass
Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
RedStar-Iron/ElectrochemicalKinetics.jl
Electrochemical reaction rate modeling and nonequilibrium phase maps (via AD)
RedStar-Iron/gocia
Global Optimizer for Clusters, Interfaces, and Adsorbates
RedStar-Iron/Inner-peace
RedStar-Iron/LobsterPy
Package to automatically analyze Lobster runs
RedStar-Iron/matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
RedStar-Iron/ml-catalysis
Machine Learning for Catalysis
RedStar-Iron/openai-cookbook
Examples and guides for using the OpenAI API
RedStar-Iron/pivotpy
Python Processing Tool for Vasp Ipnut/Output
RedStar-Iron/ProgrammingProjects
C++ Programming Tutorial in Chemistry
RedStar-Iron/py4vasp
Python interface for VASP
RedStar-Iron/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.
RedStar-Iron/quacc
quacc is a flexible and extensible platform for high-throughput computational materials science and quantum chemistry.
RedStar-Iron/RedStar-Iron
Config files for my GitHub profile.
RedStar-Iron/sakurai-go
RedStar-Iron/ShakeNBreak
Defect structure-searching method employing chemically-guided bond distortions to locate ground-state and metastable structures of point defects in solid materials.
RedStar-Iron/simple-dftd3
reimplementation of the DFT-D3 program
RedStar-Iron/SMACT
Python package to aid materials design and informatics
RedStar-Iron/Tc-Tn-cal-e2e_v2
An end-to-end Python script to determine the transition temperature of 2D magnets from the crystal structure information.
RedStar-Iron/tpot
grand canonical DFT (GC-DFT) for geo-opt, NEB and AIMD
RedStar-Iron/ts-tbt-sisl-tutorial
Tutorials for the sisl-TBtrans-TranSiesta suite
RedStar-Iron/VASP_LOL
VASP - Localized Orbital Locator
RedStar-Iron/vaspup2.0
VASP Convergence Testing (for Energy & Dielectric Constants)
RedStar-Iron/VASPWheels
Tools designed for first-principles computations.
RedStar-Iron/wherewulff
WhereWulff: An Automated Workflow to Democratize and Scale Complex Material Discovery for Electrocatalysis
RedStar-Iron/zotero-style
Ethereal Style for Zotero