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76 search results found

Pymatgen ⭐ 1,254

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.

Dmol Book ⭐ 507

Deep learning for molecules and materials book

Awesome Materials Informatics ⭐ 310

Curated list of known efforts in materials informatics = modern materials science

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94A

Best Of Atomistic Machine Learning ⭐ 203

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

Data Resources For Materials Science ⭐ 174

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

Graph deep learning library for materials

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

Bestpractices ⭐ 142

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

Dream3d ⭐ 141

Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.

Project Pages ⭐ 112

Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!

Open-source library for analyzing the results produced by ABINIT

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Pymatviz ⭐ 98

A toolkit for visualizations in materials informatics.

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

Catlearn ⭐ 82

A machine learning environment for atomic-scale modeling in surface science and catalysis.

Python package to aid materials design and informatics

Predict materials properties using only the composition information!

Shakenbreak ⭐ 63

Defect structure-searching employing chemically-guided bond distortions

Self Driving Lab Demo ⭐ 54

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.

General purpose tools for high-throughput catalysis

Lobsterpy ⭐ 51

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

Bgolearn ⭐ 49

A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning

Resources ⭐ 42

A Highly Opinionated List of Open Source Materials Informatics Resources

Moldqn Pytorch ⭐ 40

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

Smiles X ⭐ 38

Autonomous characterization of molecular compounds from small datasets without descriptors

Xtal2png ⭐ 28

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

Mat_discover ⭐ 27

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

Mlformaterials ⭐ 24

Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)

A software for automating materials science computations

XRay Estimation and Refinement Using Similarity (XERUS)

Mpds Api ⭐ 23

Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science

SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)

polyGNN is a Python library to automate ML model training for polymer informatics.

Python package to analyse the structural dynamics of perovskites

Polymer Molecular Dynamics ⭐ 21

Perform high-throughput polymer molecular dynamics simulations with ease

Materials informatics framework for ab initio data repositories

Matbench Genmetrics ⭐ 19

Generative materials benchmarking metrics, inspired by guacamol and CDVAE.

Molecular Vae ⭐ 19

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

Masci Tools ⭐ 17

Post-processing toolkit for electronic structure calculations

Pytopomat ⭐ 15

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

Materials Informatics Tutorial ⭐ 13

Some advanced notes from different programming fields.

Ternary_diagram ⭐ 12

This package makes it easier for you to draw beautiful ternary diagram without pymatgen.

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

Optimade Tutorial Exercises ⭐ 11

Tutorial exercises for the OPTIMADE API

Mpds Ml Labs ⭐ 10

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

Pysipfenn ⭐ 10

Python toolset for structure-informed prediction of materials properties with (1) effortless extensibility and (2) optimizations for ordered and dilute atomic configurations.

Solid-state synthesis science analyzer. Thermo, features, ML, and more.

Mi Book 2022 ⭐ 9

Jupyter Book source files for 2022 MSD summer research internship.

Materials Designer ⭐ 9

A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com and can be deployed in standalone mode.

Optimade.science ⭐ 8

A "sky-scanner" OPTIMADE browser-only GUI

Conda Forge Contribution ⭐ 8

My contributions to the conda-forge community - over 660 packages with a total of over 160 million downloads - primarily focused on materials informatics.

PointNet-based 3D deep learning model designed for decoding the structure-property relationship for generic crystalline materials.

Interpolate grain boundary properties in a 5 degree-of-freedom sense via a novel distance metric.

Structuregraph Helpers ⭐ 7

Helpers for working with pymatgen structure graphs.

Mp Time Split ⭐ 7

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

Smact_workflows ⭐ 7

Computational experiments using SMACT for materials design

Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)

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

Mpds Client ⭐ 6

MPDS API client library in Python

Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C

A code for calculating MBTR molecule/crystal structure representation. (https://arxiv.org/abs/1704.06439)

Discover Supercon Nomad Smact ⭐ 6

Composition-based predictions for chemically novel, high-temperature superconductors.

Integrated computational framework for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data

Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.

A General Framework Combining Generative Adversarial Networks and Mixture Density Networks for Inverse Modeling in Microstructural Materials Design

Yascheduler ⭐ 5

Yet another cloud computing scheduler for the high-throughput cloud scientific simulations

Synthesis Database Public ⭐ 5

Codebase for compiling a database of materials syntheses

The backend algorithms and framework associated with DREAM3DNX, a data analysis program for materials science data analytics

Quantum_esperanto ⭐ 5

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

Synthesis Api ⭐ 5

Codebase for Synthesis Project API server

Escalate_capture ⭐ 5

Data capture and experimental interfacing software for chemistry (part 1 of 2)

Aiida Jutools ⭐ 5

Tools for simplifying daily work with the AiiDA workflow engine

Optimade Client ⭐ 5

Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers

Mi Book 2021 ⭐ 5

Jupyter Book source files for MSD summer research internship.

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