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46 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.

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

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.

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

Pymatviz ⭐ 98

A toolkit for visualizations in materials informatics.

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

Moldqn Pytorch ⭐ 40

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

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.

A software for automating materials science computations

XRay Estimation and Refinement Using Similarity (XERUS)

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

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

Polymer Molecular Dynamics ⭐ 21

Perform high-throughput polymer molecular dynamics simulations with ease

Python package to analyse the structural dynamics of perovskites

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.

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.

Pysipfenn ⭐ 10

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

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.

Structuregraph Helpers ⭐ 7

Helpers for working with pymatgen structure graphs.

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

Mpds Client ⭐ 6

MPDS API client library in Python

Discover Supercon Nomad Smact ⭐ 6

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

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

Aiida Jutools ⭐ 5

Tools for simplifying daily work with the AiiDA workflow engine

Synthesis Database Public ⭐ 5

Codebase for compiling a database of materials syntheses

Escalate_capture ⭐ 5

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

Synthesis Api ⭐ 5

Codebase for Synthesis Project API server

Yascheduler ⭐ 5

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

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