obaica Goto Github PK

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.

mechelastic

This python scripts can be used to calculate some important physical properties such as elastic moduli, melting temperature, Debye temperature, elastic wave velocities, and elastic anisotropy for all crystalline systems using the VASP output data for elastic tensor calculation. It can also be used to test the mechanical stability of any bulk system. It reads the elastic matrix written in the OUTCAR file. If not provided by user, this script will read the crystal type from the OUTCAR file.

mknt

A nano-tube generation program

ml-for-beginners

12 weeks, 24 lessons, classic Machine Learning for all

mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

mlrap

Machine Learning Regression Analyse Packages

mobility

modemap

A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.

modnet

MODNet: a framework for machine learning materials properties

mstar

Effective mass calculation with DFT

myscripts

Script library mainly about chemical physics.

myvimrc

my vim configuration files

nciplot

Program for revealing non-covalent interactions

nebgen

A script to prepare POSCAR's for NEB calculations with VTST and DiSPy.

newblogtools

整理独立博客/网站、具备公共备份功能的工具。

nonrad

Implementation for computing nonradiative recombination rates in semiconductors

notes-python

中文 Python 笔记

nudge-elastic-band

numerical-analysis

Some common numerical methods written in python.

numerical-analysis-psu

Code for Numerical Analysis Methods in Python

numerical-methods-fortran

Solving linear, nonlinear equations, ordinary differential equations, ... using numerical methods in fortran

numerical-methods-in-python

This project contains a set of standard numerical methods that I have implemented in python. The source-code for this project is intended to be read as a tutorial.

numerical-methods-python

Numerical methods implementation in Python 3.

numericalmethods

A collection of numerical methods in Python. Includes root finding, interpolation, least squares, differentiation, integration, Monte Carlo, ODE solvers and a few extras.

numericalmethodswithpython

occupation-matrix-control-in-vasp

Occupation matrix control modification VASP

octadist

A tool for calculating distortion parameters in coordination complexes.

octahedral-rotation-perovskites

octahedron-rotation-for-vasp

rotate the octahedron for vasp

optical-modeling

Optical Modeling (Transfer Matrix): Modeling the light propogation, light absorption, transmission, and reflection in a multi-layer thin-film stack and current in solar cells.