Awesome Open Source

Programming Languages

Search results for materials science

materials-science x

188 search results found

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

Repository for spectral neighbor analysis potential (SNAP) model development.

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

Oncvpseudopack ⭐ 15

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

Official Repository of the Optados code

Two-dimensional materials manufacturing system

Spglib.jl ⭐ 15

A Julia wrapper for the spglib C-API

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.

Phasefield Precipitate Aging ⭐ 14

Phase field model for precipitate aging in ternary analogues to Ni-based superalloys

Materials Informatics Tutorial ⭐ 13

Quantumespressobase.jl ⭐ 13

Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.

Materials Coord ⭐ 13

MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms

Metadata_extractors ⭐ 13

A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials files

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).

Freud Examples ⭐ 13

Examples for the freud library.

Python package to simulate differential absorption of crystals from first principles

The High-Throughput Toolkit (httk) is a toolkit for preparing and running calculations, analyzing the results, and storing the results and outcome in a global and/or in a personalized database.

Micro Maker ⭐ 12

A MATLAB/C++ implementation of solid texture synthesis algorithms for constructing statistically representative 3D microstructure datasets from only 2D data.

Exceed Dm ⭐ 11

EXCEED-DM: EXtended Calculation of Electronic Excitations for Direct detection of Dark Matter

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.

Madices 2022 ⭐ 11

This repository contains organizational notes and details for the upcoming CECAM MADICES workshop, 7th-9th February 2022.

Deep and machine learning for atomic-scale and mesoscale data

Unlocknn ⭐ 11

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

Machine Learning Package Targeted for Amorphous Materials.

A Scheil-Gulliver simulation tool using pycalphad.

Kks Binary Solidification ⭐ 10

Phase field model for binary solidification using Kim-Kim-Suzuki interface description

Atomisticreversemontecarlo ⭐ 10

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

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).

Synthetic microstructure generator. Online documentation:

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

A set of tools and structures for modelling perovskite polytypes

Pycrystal ⭐ 9

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

Surepulse ⭐ 9

SurePulse is a desktop application for processing sensor data from a Split Hopkinson Pressure Bar (SHPB)

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.

Mse Machinelearning Notebooks ⭐ 8

Machine Learning Introduction for a Material Scientist

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

Optimade.science ⭐ 8

A "sky-scanner" OPTIMADE browser-only GUI

Scripts to prepare and analyze molecular dynamics simulations

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.

Materials.sh ⭐ 8

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.

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

Smact_workflows ⭐ 7

Computational experiments using SMACT for materials design

Metallurgy ⭐ 7

Calculates approximate properties of alloy compositions

Pylattica ⭐ 7

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

Mp Time Split ⭐ 7

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

Structuregraph Helpers ⭐ 7

Helpers for working with pymatgen structure graphs.

Unsupervised landmark analysis for jump detection in molecular dynamics simulations.

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

Curie_calculator ⭐ 7

Magnetic critical temperature Calculator

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Pseudopotentialio.jl ⭐ 6

Support for reading and using pseudopotentials in Julia

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)

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

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

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

Mpds Client ⭐ 6

MPDS API client library in Python

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.

Metadata_extractors_schema ⭐ 6

A place for the Metadata Exctractors WG to work on ideas regarding schema development.

Metadata Schemas For Materials Science ⭐ 6

Metadata Schemas for describing measurement techniques in Materials Science

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

Aiida Castep ⭐ 6

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

Tensorflow implementation of message passing neural networks for molecules and materials

Quantum_esperanto ⭐ 5

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

Tensoralloy ⭐ 5

Tensor-graph based machine learning framework for metal alloys.

Python package for detecting spin space group on top of spglib

BCDI phase retrieval module written in Python 3.x. GPU implementation done using Tensorflow 2.1, with an older library available that uses Tensorflow 1.x.

The repository for the Physics-Regulated Interpretable Machine Learning Microstructure Evolution (PRIMME) framework for learning and emulating microstructure grain growth.

Synthesis Database Public ⭐ 5

Codebase for compiling a database of materials syntheses

Aiida Jutools ⭐ 5

Tools for simplifying daily work with the AiiDA workflow engine

Learning_modules ⭐ 5

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

Synthesis Api ⭐ 5

Codebase for Synthesis Project API server

A collaborative Mozilla science project to build a materials science database for calculation results using simulation package VASP

Constitutive ⭐ 5

Library that includes standard material models (phenomenological laws) as well as implementations of multiscale homogenization schemes for the modeling of microscopically heterogeneous materials.

Mdproptools ⭐ 5

A Python package for LAMMPS analysis tools

Synthesis Paragraph Classifier ⭐ 5

Codes and models for "Semi-supervised machine-learning classification of materials synthesis procedures". (https://doi.org/10.1038/s41524-019-0204-1)

Yascheduler ⭐ 5

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

A General Purpose Deep Residual Regression Framework for Materials Discovery.

Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)

Metadata_extractors_registry ⭐ 5

A place to develop and discuss the MaRDA Extractors WG registry.

Ringsstatisticsmatter.jl ⭐ 5

Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations

Optimade Client ⭐ 5

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

101-188 of 188 search results

Privacy | About | Terms | Follow Us On Twitter

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