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ani1_dataset

A data set of 20 million calculated off-equilibrium conformations for organic molecules

artina

asap

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

atomsk

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

awesome-jupyter

A curated list of awesome Jupyter projects, libraries and resources

awesome-python

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

bert-psie-tc

A dataset of Curie temperatures automatically extracted from scientific literature with the use of the BERT-PSIE pipeline

cppbestpractices

Collaborative Collection of C++ Best Practices

curvedataextraction

dddutils

Utilities for postprocessing DDD data

dislocation_tools

Tools for working with crystal dislocations

doctest

The fastest feature-rich C++11/14/17/20 single-header testing framework for unit tests and TDD

doom

DOOM Open Source Release

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

ebspy

Electron backscatter diffraction data handling & analysis

fast_adversarial

[ICLR 2020] A repository for extremely fast adversarial training using FGSM

gpt-2

Code for the paper "Language Models are Unsupervised Multitask Learners"

grokking-artificial-intelligence-algorithms

The official code repository supporting the book, Grokking Artificial Intelligence Algorithms

hyperopt

Distributed Asynchronous Hyperparameter Optimization in Python

lammps

Public development project of the LAMMPS MD software package

lauetoolsnn

A neural network implementation of Laue Pattern indexing

learn-fireside

machine-learning-systems-design

A booklet on machine learning systems design with exercises

matid

MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers in the automated analysis and labeling of atomistic datasets.

matscipy

Repository for generic Python materials science tools

ml-in-chemistry-101

The course materials for "Machine Learning in Chemistry 101"

myalloy_package

n2p2

NeuralNetworkPotentialPackage

paradis

ParaDiS (Parallel Dislocation Simulator) is a massively parallel Discrete Dislocation Dynamics simulation tool to simulate motion and interaction of large ensembles of dislocations

paulingpublication

This repository allows to reproduce the Assessment of the Pauling Rules