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2d_elastic-properties

First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures

abics

ab-Initio Configuration Sampling tool kit (abICS)

amset

Electronic transport properties from first-principles calculations

avogadro

Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

awesome-generative-ai-guide

A one stop repository for generative AI research updates, interview resources, notebooks and much more!

bandup

BandUP: Band Unfolding code for Plane-wave based calculations

boltztrap_tools

BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA

custom-design-of-2d-based-materials

A pipeline to automate the creation 2D-based van der Waals materials and intercalating them with organic molecules

datasets

A collection of datasets of ML problem solving

deepxde

A library for scientific machine learning and physics-informed learning

dft-book

A book on modeling materials using VASP, ase and vasp

dmft-ed

A General Purpose solver for the Dynamical Mean-Field Theory based on the Lanczos method. This code solves the DMFT problem in the Normal (N_up,N_dw), Superconducting (S_z) and non-SU(2) symmetric (N) cases.

dmft-lanc-ed

Lanczos based Exact Diagonalization solver for the Dynamical Mean-Field Theory problem. This code is implemented in the (N_up:N_dw) basis and solves the Normal phase only.

dmfttools

A collection of fortran modules and routines based on SciFortran used in my DMFT or CondMat numerical codes.

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

elastool

A toolkit for automatic calculation and analysis of elastic constants

elate

ELATE: Elastic tensor analysis

email2phonenumbergmp

A OSINT tool to obtain a target's phone number just by having his email address

emc

Effective Mass Calculator for Semiconductors

exact-diagonalization

code for diagonalizing Hubbard model

gans

Implementation of INFOGAN and SRGAN papers.

gibbs2

Thermodynamics of solids in the quasiharmonic approximation.

hetero2d

Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!

kergans

Various GANs with Keras (With diginmon generator as example)

kirigami

Deep Reinforcement Learning Assisted Kirigami Design of 2D Material

lambda_weight

lowhumiddayprediction

Low Humid Day Predication from daily weather data using SprakSQL on a Jupyter notebook and KNIME workspace

machine-learning-and-eda-exploratory-data-analysis-projects

machine_learning_class

Machine Learning Class

machine_learning_refined

Notes, examples, and Python demos for the 2nd edition of the textbook "Machine Learning Refined" (published by Cambridge University Press).