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active-learning-md

Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide"

alchemy

awesome-git

A curated list of amazingly awesome Git tools, resources and shiny things

awesome-python

A curated list of awesome Python frameworks, libraries, software and resources

awesome-pytorch-list

A comprehensive list of pytorch related content on github,such as different models,implementations,helper libraries,tutorials etc.

coding-interview-university

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

conda

Specifying a conda environment with `environment.yml`

gcnn_keras

Graph convolution with tf.keras

git-flight-rules

Flight rules for git

github-slideshow

A robot powered training repository :robot:

goccs

goccs is an ion mobility collision cross section prediction software with binaries for all major platforms. CCS values are calculated in a few simple steps. No installation is required!

hyperopt

Distributed Asynchronous Hyperparameter Optimization in Python

iterm2-color-schemes

Over 250 terminal color schemes/themes for iTerm/iTerm2. Includes ports to Terminal, Konsole, PuTTY, Xresources, XRDB, Remmina, Termite, XFCE, Tilda, FreeBSD VT, Terminator, Kitty, MobaXterm, LXTerminal, Microsoft's Windows Terminal, Visual Studio, Alacritty

matplotlib_for_papers

Handout for the tutorial "Creating publication-quality figures with matplotlib"

obsidian-markdown-formatting-assistant-plugin

This Plugin provides a simple WYSIWYG Editor for Markdown and in addition a command line interface. The command line interface facilitate a faster workflow.

pytorch-training-template

PyTorch model training template

rexfoneteng.github.io

My own website

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

sqlitebrowser

Official home of the DB Browser for SQLite (DB4S) project. Previously known as "SQLite Database Browser" and "Database Browser for SQLite". Website at: