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Julia codes to play with Phonons
Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP
Calculate the real part of the dielectric function from the imaginary part for vasp users
Tutorial for performing machine learning to predict band gaps from the K computer double perovskite dataset
calculate madelung potential from VASP CONTCAR file
All the scripts I used in my thesis work to post-process VASP data. You can find some scripts from the UMD package (https://github.com/rcaracas/UMD_package/releases/tag/1.0.0) and others I have developed myself.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Small but accurate many-body perturbation theory calculations of the electronic structure of molecules
Band structure of bulk 2H-phase MoS2
Effective mass calculation with DFT
Program for revealing non-covalent interactions
Implementation for computing nonradiative recombination rates in semiconductors
Occupation matrix control modification VASP
BSE code for core spectroscopy
Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
Comparative Analysis of Machine Learning Approaches on the Prediction of the Electronic Properties of Perovskite: A Case Study of the ABX3 and A2BB’X6
Add Perovskite specific descriptors to existing data set by parsing empirical composition column into specific A,B,X site columns.
Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites
A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
Export Eigenvectors from Phonopy format to VESTA
A set of tools and structures for modelling perovskite polytypes
In this project, I try to predict the total number of bikes people rented in a given hour in Washington, D.C. The District collects detailed data on the number of bicycles people rent by the hour and day.
In this course we learn linear regression model and selecting features. . We are terating on different features, with different types of cross validation that occurs
input and output files for simulation of intraband relaxation with/without SOC in perovskite MAPbI3 in tetragonal phase
Python script (command line executable) to take Quantum ESPRESSO pw.x vc-relax output (example: Si.Fd-3m.vc-relax.out) and generate VASP POSCAR file named [element].[symmetry group].POSCAR.VASP in file format below, converting vc-relax output alat from Bohr to Angstrom (multiply by 0.529177)
Python implementation of SC-Fermi
Scientific Python package for tight-binding calculations in solid state physics
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.