Awesome Open Source

Programming Languages

Search results for python materials science

materials-science x

111 search results found

Deepchem ⭐ 4,876

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Deepmd Kit ⭐ 1,303

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

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.

NequIP is a code for building E(3)-equivariant interatomic potentials

FiPy is a Finite Volume PDE solver written in Python

Dscribe ⭐ 343

DScribe is a python package for creating machine learning descriptors for atomistic systems.

Awesome Materials Informatics ⭐ 310

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

Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data

Pycalphad ⭐ 250

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Heavyweight plotting tools for ab initio calculations

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Graph deep learning library for materials

Deep and Machine Learning for Microscopy

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

Bestpractices ⭐ 142

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

Atomate2 ⭐ 112

atomate2 is a library of computational materials science workflows

Electronic transport properties from first-principles calculations

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.

Framework for Data-Driven Design & Analysis of Structures & Materials (F3DASM)

Materials Knowledge System in Python

Matbench ⭐ 88

Matbench: Benchmarks for materials science property prediction

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.

Crystal Graph Neural Networks

Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry

Robocrystallographer ⭐ 70

Automatic generation of crystal structure descriptions.

Python package to aid materials design and informatics

Reaction Network ⭐ 67

Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).

Pybaselines ⭐ 66

A Python library of algorithms for the baseline correction of experimental data.

Predict materials properties using only the composition information!

ML4Chem: Machine Learning for Chemistry and Materials

Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

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.

Text Mined Synthesis_public ⭐ 52

Codes for text-mined solid-state reactions dataset

General purpose tools for high-throughput catalysis

UF3: a python library for generating ultra-fast interatomic potentials

Statistical Mechanics on Lattices

Aiida Vasp ⭐ 42

A plugin to AiiDA for running simulations with VASP

A framework for processing adsorption data and isotherm fitting

Moldqn Pytorch ⭐ 40

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

On-the-fly generator of space-group irreducible representations

Crystals ⭐ 36

Data structures, algorithms, and parsing for crystallography

A Python package to work with material microstructures and 3d data sets

High Entropy Alloys ⭐ 35

Generate random alloys and compute various properties

Implementation for computing nonradiative recombination rates in semiconductors

Thermoparser ⭐ 31

A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

Sqsgenerator ⭐ 28

A command line tool written in Python/C++ for finding optimized SQS structures

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.

Materials Word Embeddings ⭐ 27

Word2Vec model trained across 640k+ materials science journal articles

Mat_discover ⭐ 27

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

Distributed data processing routines for multidimensional photoemission spectroscopy (MPES)

datalab is a place to store experimental data and the connections between them.

A software for automating materials science computations

MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers in the automated analysis and labeling of atomistic datasets.

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)

Python package to analyse the structural dynamics of perovskites

Polymer Molecular Dynamics ⭐ 21

Perform high-throughput polymer molecular dynamics simulations with ease

Composite laminates engineering simulations in Python.

Molecular Vae ⭐ 19

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

Materials informatics framework for ab initio data repositories

Simphony Osp ⭐ 16

A framework that aims to achieve interoperability between software such as simulation engines, databases and data repositories using a knowledge graph as the common language.

Mathinmse.github.io ⭐ 15

Applied Matematical Methods in Materials Engineering

Warrencowleyparameters ⭐ 15

OVITO Python modifier to compute the Warren-Cowley parameters.

Pytopomat ⭐ 15

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

Twod_materials ⭐ 14

High throughput workflow tools for characterizing 2D materials in VASP.

Materials Coord ⭐ 13

MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms

Aiida Fleur ⭐ 13

Package containing the AiiDA-FLEUR plugin(s) and some workflows for the FLEUR program (www.flapw.de) implementing DFT methods. This is a JuDFT effort see (www.judft.de).

Python package to simulate differential absorption of crystals from first principles

Unlocknn ⭐ 11

A Python package for adding uncertainties to neural network models of chemical systems.

Deep and machine learning for atomic-scale and mesoscale data

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.

Machine Learning Package Targeted for Amorphous Materials.

Atomisticreversemontecarlo ⭐ 10

OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.

A Scheil-Gulliver simulation tool using pycalphad.

Synthetic microstructure generator. Online documentation:

Pycrystal ⭐ 9

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

Mse Machinelearning Notebooks ⭐ 8

Machine Learning Introduction for a Material Scientist

Scripts to prepare and analyze molecular dynamics simulations

An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)

Materials.sh ⭐ 8

Vasp Tools ⭐ 8

A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.

Metallurgy ⭐ 7

Calculates approximate properties of alloy compositions

Curie_calculator ⭐ 7

Magnetic critical temperature Calculator

Structuregraph Helpers ⭐ 7

Helpers for working with pymatgen structure graphs.

Unsupervised landmark analysis for jump detection in molecular dynamics simulations.

Pylattica ⭐ 7

A simple framework for prototyping lattice evolution simulations e.g. cellular automata, lattice gas simulations, lattice Monte Carlo etc.

Torch M3gnet ⭐ 7

PyTorch/PyG implementation of M3GNet

Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.

Mpds Client ⭐ 6

MPDS API client library in Python

Discover Supercon Nomad Smact ⭐ 6

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

CrysXPP: An Explainable Property Predictor for Crystalline Materials (NPJ Computational Materials - 2022)

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

Aiida Castep ⭐ 6

Interface with AiiDA to automate CASTEP calculations and preserve their provenance.

Learning_modules ⭐ 5

A collection of learning modules that I have created, largely with Jupyter notebooks.

Related Searches

Python Machine Learning (20,195)

Python Script (17,070)

Python Dataset (14,792)

Python Docker (14,113)

Python Tensorflow (13,736)

Python Deep Learning (13,092)

Python Jupyter Notebook (12,976)

Python Network (11,495)

Python Html (10,924)

Python Algorithms (10,033)

1-100 of 111 search results

Privacy | About | Terms | Follow Us On Twitter

Copyright 2018-2024 Awesome Open Source. All rights reserved.