bobleesj

diffpy.pdfgui

graphical user interface for real space structure refinement to PDF

DeepStruc

DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.

SMACT

Python package to aid materials design and informatics

mkdocs-material

Documentation that simply works

ZnTrack

Create, visualize, run & benchmark DVC pipelines in Python & Jupyter notebooks.

jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

pre-commit

A framework for managing and maintaining multi-language pre-commit hooks.

ruff

An extremely fast Python linter and code formatter, written in Rust.

cifkit

High-throughput .cif analysis made easy. Visit: https://bobleesj.github.io/cifkit/

ZnDraw

Display and Edit Molecules

cif-bond-analyzer

An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cif-cleaner

An interactive Python script that formats .cif files and sorts them based on tags, supercell size, minimum distance, elements, and more.

CBFV

Tool to quickly create a composition-based feature vector

structure-analyzer-featurizer

An interactive Python script that generates geometric features of interatomic distances, atomic environment information, and coordination numbers.

DynaPhoPy

Phonon anharmonicity analysis from molecular dynamics

FreeEnergyLAMMPS

Examples demonstrating how to reproduce the results in the paper.

pgm

Calculate thermodynamic properties of matter using phonon gas model (PGM)

phonopy

Phonon code

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

aimmd

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

MolecularTransformer

chemprop

Message Passing Neural Networks for Molecule Property Prediction

pele

Python energy landscape explorer

TransRot

Source Code for TransRot, molecular modeling software for simulated annealing Monte Carlo geometry optimizations of atomic and molecular clusters.

openzeppelin-contracts

OpenZeppelin Contracts is a library for secure smart contract development.

Tokens

Ethereum Token Contracts

nocode

The best way to write secure and reliable applications. Write nothing; deploy nowhere.