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00_pythonmodules

academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

activemotif_based_ml_gaspy

activestructopt

adsorbml

Corresponding dataset and tools for the AdsorbML manuscript.

alignn

Atomistic Line Graph Neural Network

alphafold

Open source code for AlphaFold.

alphatensor

altair

Declarative statistical visualization library for Python

arduinotensorflowlitetutorials

ase-tutorials

Examples of using the Atomic Simulation Environment

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

atomdetection_acstem

awesome-chemical-engineering-education

A curated list of online chemical engineering education resources

awesome-cv

:page_facing_up: Awesome CV is LaTeX template for your outstanding job application

bapt

Band alignment plotting tool

benchmarking-gnns

Repository for benchmarking graph neural networks

best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

bestpractices

Things that you should (and should not) do in your Materials Informatics research.

catgym

Surface segregation using Deep Reinforcement Learning

cathub

Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.

catkit

General purpose tools for high-throughput catalysis

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

chatmof

Predict and Inverse design for metal-organic framework with large-language models (llms)

cheatsheets

Official Matplotlib cheat sheets

chemopt

Optimizing Chemical Reactions with Deep Reinforcement Learning

citrine_ml_tut

ML tutorials from Citrine (http://www.citrine.io/blog/?offset=1434641580000)

co2rr-adsorbates

Accerlated Screening of supplementary adsorbate combinations for enhancing the CO dimerization reaction

covalency_competition_dominates_the_water_oxidation_structure-activity_relationship_on_spinel_oxides

ML codes