Projects in Awesome Lists tagged with materials-informatics

https://github.com/materialsproject/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.

materials materials-informatics materials-science python science

Last synced: 30 Sep 2024

https://github.com/whitead/dmol-book

Deep learning for molecules and materials book

chemistry deep-learning materials-informatics

Last synced: 02 Aug 2024

https://github.com/usnistgov/jarvis

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

ai atomistic-simulations dft lammps materials-informatics md mgi pytorch quantum-computing scikit-learn tensorflow vasp

Last synced: 29 Sep 2024

https://github.com/materialsvirtuallab/matgl

Graph deep learning library for materials

deep graph learning materials-informatics materials-science

Last synced: 02 Aug 2024

https://github.com/sedaoturak/data-resources-for-materials-science

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

material-design material-properties materials-data materials-databases materials-datasets materials-informatics materials-science

Last synced: 02 Aug 2024

https://github.com/anthony-wang/BestPractices

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

best-practices common-pitfalls data-science example-code interactive-notebooks jupyter jupyter-notebooks machine-learning materials-informatics materials-science neural-networks python

Last synced: 02 Aug 2024

https://github.com/janosh/pymatviz

A toolkit for visualizations in materials informatics.

data-visualization machine-learning materials-informatics materials-science matplotlib plotly plots python uncertainty uncertainty-calibration

Last synced: 02 Aug 2024

https://github.com/anthony-wang/CrabNet

Predict materials properties using only the composition information!

attention attention-mechanism machine-learning materials-informatics materials-science materials-screening neural-networks predict-materials-properties pytorch scikit-learn self-attention transformer

Last synced: 03 Aug 2024

https://github.com/aksub99/moldqn-pytorch

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

chemistry deep-learning dqn-pytorch drug-discovery inverse-design machine-learning materials-informatics materials-science molecule python pytorch pytorch-implementation pytorch-rl reinforcement-learning

Last synced: 26 Sep 2024

https://github.com/sparks-baird/self-driving-lab-demo

Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive design algorithm, as well as extensions to liquid- and solid-based color matching demos.

adaptive-design as7341 automation bayesian-optimization circuitpython closed-loop internet-of-laboratory-things machine-learning materials-informatics materials-science micropython neopixel optics pico-w pico-wireless python raspberry-pi rpi-pico self-driving-lab smart-lab

Last synced: 26 Sep 2024

https://github.com/chiang-yuan/llamp

A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai

ai4science cheminformatics language-model materials-informatics retrieval-augmented-generation

Last synced: 02 Aug 2024

https://github.com/sparks-baird/mat_discover

A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

adaptive-design bayesian-optimization crabnet earth-mover-distance earth-movers-distance machine-learning matdiscover materials-discoveries materials-discovery materials-informatics materials-project materials-science materials-screening numba predict-materials-properties python pytorch wasserstein wasserstein-distance wasserstein-metric

Last synced: 29 Sep 2024

https://github.com/sparks-baird/xtal2png

Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.

crystallography image-processing machine-learning materials-informatics materials-science python

Last synced: 03 Aug 2024

https://github.com/sparks-baird/matbench-genmetrics

Generative materials benchmarking metrics, inspired by guacamol and CDVAE.

materials-informatics python

Last synced: 03 Aug 2024

https://github.com/tilde-lab/tilde

Materials informatics framework for ab initio data repositories

ab-initio crystal-structure crystallography materials materials-informatics materials-science quantum-espresso vasp

Last synced: 03 Aug 2024

https://github.com/Materials-Consortia/optimade-tutorial-exercises

Tutorial exercises for the OPTIMADE API

materials-design materials-informatics optimade optimade-api

Last synced: 02 Aug 2024

https://github.com/sparks-baird/CrabNet

Predict materials properties using only the composition information!

attention-is-all-you-need attention-mechanism machine-learning materials-discovery materials-genome materials-informatics materials-science materials-screening predict-materials-properties python pytorch self-attention

Last synced: 18 Sep 2024

https://github.com/sparks-baird/mp-time-split

Use time-splits for Materials Project entries for generative modeling benchmarking.

generative materials-informatics materials-project materials-science time-series-forecasting

Last synced: 03 Aug 2024

https://github.com/tilde-lab/optimade.science

A "sky-scanner" Optimade browser-only GUI

computational-materials computational-materials-engineering materials-data materials-genome materials-informatics materials-platform materials-science optimade

Last synced: 02 Aug 2024

https://github.com/Exabyte-io/esse

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

density-functional-theory digital-transformation machine-learning materials materials-design materials-genome materials-informatics materials-science simulation-modeling

Last synced: 03 Aug 2024

https://github.com/kevinshen56714/polymer-molecular-dynamics

Modern, fast, python framework for building LAMMPS input and data files for predicting polymer properties

computing computing-framework data-science high-performance-computing informatics lammps lammps-data lammps-input machine-learning machine-learning-pipelines materials-informatics molecular-dynamics molecular-dynamics-simulation polymer pypi pypi-package python python-library python3 simulations

Last synced: 02 Oct 2024

https://github.com/seatonullberg/materials-embedding-book

An interactive guide to using hidden layer embeddings as descriptors of materials

cheminformatics computational-chemistry crystallography materials-informatics materials-science

Last synced: 02 Oct 2024