active-learning-for-multicomponent-adsorption-in-a-mof

An Active learning algorithm for multi-component adsorption prediction in MOF

airspace.github.io

A port of the Airspace theme by ThemeFisher to Jekyll. http://comh.cf/airspace-jekyll/

applied-machine-learning-explainability-techniques

Applied Machine Learning Explainability Techniques, published by Packt

blog

coding-interview-university

A complete computer science study plan to become a software engineer.

computational_chemistry

Files used in TMP Chem videos on computational chemistry

deeplearning_nyu2020_notes

studying notes about DeepLearning_NYU2020 course

hartree_fock_jupyter_notebook

Hartree_Fock_jupyter_notebook

icc-cricket-world-cup-2019

Prediction of World Cup 2019 using Artificial Intelligence and Machine Learning.

little_elephant.github.io

A directory of the best-looking themes for Jekyll blogs

machine-learning-notes

My continuously updated Machine Learning, Probabilistic Models and Deep Learning notes and demos (1000+ slides) 我不间断更新的机器学习，概率模型和深度学习的讲义(1000+页)和视频链接

material_discovery_using_bayesian_learning

mcmd

Monte Carlo and Molecular Dynamics Simulation Package

mm-github-pages-starter

Minimal Mistakes GitHub Pages site starter

molecool

A tool to analyze trajectory files

mukherjee007.github.io

My own personal website.

mukherjee07.github.io

:triangular_ruler: Jekyll theme for building a personal site, blog, project documentation, or portfolio.

my-tools

orca-output

orca-output-scanner

orca-project-li-ion-battery-material-discovery

These are important tools written for working with ORCA (a computational chemistry open source package) in a super-computing environment. They include multiple job submission scripts (BASH), multiple job cancellation (BASH), job setup with different geometries (in python), data extraction (BASH), final optimized geometry extraction (BASH) and

periodic-table

predictive_model_mows2_alloy

pymbar-examples

Examples of applications of pymbar to various problems in simulation and experiment

pymol-open-source

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

raspa2_may_2018

saphron

A lightweight C++11 Monte Carlo molecular simulation engine

scipy-cookbook

Scipy cookbook converted to Sphinx

sequential-design-adsorption-for-small-molecules-in-mofs

Sequential design of adsorption simulation for small molecule adsorption in a MOF

ssages-public

Public release of SSAGES