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100-days-of-ml-code

100-Days-Of-ML-Code中文版

1st_vaspkit_cup

Source codes of the 1st VASPKIT-PAPATERA CUP Awards

2019-defect-tolerance

Code from the 2019 Final Year Project

2020_webinar

2021-sem-mres-materialstructureanddynamics-computationalworkshop

Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics

aax9753_dft_co

VASP input files for calculations in paper "Extreme tensile strain states in La0.7Ca0.3MnO3 membranes".

abinit.vim

A basic Abinit's input file syntax highlighting for quick validation

abinittutorials

directory with the solutions for the abinit tutorials

abipy_intro_abidev2019

Introduction to Abipy (talk given at Abidev2019 workshop)

abtem

ab initio Transmission Electron Microscopy

ai4np_school

Notebooks and saved models for the AI4NP School

aiida_core

The official repository for the AiiDA code

ailearning

AiLearning: 机器学习 - MachineLearning - ML、深度学习 - DeepLearning - DL、自然语言处理 NLP

aimsgb

Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)

alamode

Ab initio simulator for thermal transport and lattice anharmonicity

amp2

amset

Electronic transport properties from first-principles calculations

arups_from_vasp

Fortran code which simulates angle-resolved ultra-violet photoemission spectroscopy (ARUPS) intensity maps based on initial states from a VASP calculation (WAVECAR-file).

ase-anharmonics

Uncoupled mode analysis for ASE (atomic simulation environment)

ase-learning

My ASE(Atomic Simulation Environment) Learning Note

ase-tutorial-symmetry

Tutorial notebook for symmetry features in ASE

ase-tutorials

Examples of using the Atomic Simulation Environment

ase_tools

Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.

asetk

Toolkit using the Atomistic Simulation Environment (ASE)

atat_vasp

Some of the python scripts I wrote whilst working on my bachelor thesis.

atomiccontributions

Vizualisation of Atomic Contributions to Phonon Modes

atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

bader_visualize

Prepares an atomistic snapshot (.vtf file) with atoms colored according to their charges (beta values in VMD) from Bader program for VASP (http://theory.cm.utexas.edu/henkelman/code/bader/)

badervis

Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP

banddownfolder

Downfold electron/phonon/magnon/etc Hamiltonian