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julia-phonons

Julia codes to play with Phonons

kg4vasp

Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP

kramers-kronig-transformation

Calculate the real part of the dielectric function from the imaginary part for vasp users

learning-about-apis

machine_learning_perovskite_tutorial

Tutorial for performing machine learning to predict band gaps from the K computer double perovskite dataset

madelung-potential

calculate madelung potential from VASP CONTCAR file

md_postprocessing

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

MDAnalysis is a Python library to analyze molecular dynamics simulations.

mobility

molgw

Small but accurate many-body perturbation theory calculations of the electronic structure of molecules

mos2-band-structure

Band structure of bulk 2H-phase MoS2

mstar

Effective mass calculation with DFT

nciplot

Program for revealing non-covalent interactions

nonrad

Implementation for computing nonradiative recombination rates in semiconductors

occupation-matrix-control-in-vasp

Occupation matrix control modification VASP

ocean

BSE code for core spectroscopy

octahedral-rotation-perovskites

perovskite-electronic-structure-feature-python

Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".

perovskite-ml

Comparative Analysis of Machine Learning Approaches on the Prediction of the Electronic Properties of Perovskite: A Case Study of the ABX3 and A2BB’X6

perovskiteclassifier

Add Perovskite specific descriptors to existing data set by parsing empirical composition column into specific A,B,X site columns.

perovskites-distortions

Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites

phononflow

A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.

phonopy_vesta

Export Eigenvectors from Phonopy format to VESTA

polytype

A set of tools and structures for modelling perovskite polytypes

predicting-bike-rentals

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.

predicting-house-sale-prices

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

project_soc_perovskite_intraband_relaxation

input and output files for simulation of intraband relaxation with/without SOC in perovskite MAPbI3 in tetragonal phase

pwscfoutputtoposcar

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)

py-sc-fermi

Python implementation of SC-Fermi

pybinding

Scientific Python package for tight-binding calculations in solid state physics