material-science | Topic | Ecosyste.ms: Repos

Topic: "material-science"

cp2k/cp2k

Quantum chemistry and solid state physics software package

Language: Fortran - Size: 261 MB - Last synced at: 1 day ago - Pushed at: 2 days ago - Stars: 929 - Forks: 409

rouyang2017/SISSO

A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.

Language: Fortran - Size: 3.88 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 273 - Forks: 86

kjappelbaum/gptchem

Language: Jupyter Notebook - Size: 174 MB - Last synced at: 5 days ago - Pushed at: 11 months ago - Stars: 250 - Forks: 43

boschresearch/pylife

a general library for fatigue and reliability

Language: Python - Size: 20.8 MB - Last synced at: 12 days ago - Pushed at: 22 days ago - Stars: 155 - Forks: 29

dftfeDevelopers/dftfe

DFT-FE: Real-space DFT calculations using Finite Elements

Language: C++ - Size: 87 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 137 - Forks: 38

mushroomfire/mdapy

A simple and fast python library to handle the data generated from molecular dynamics simulations

Language: Python - Size: 64.8 MB - Last synced at: 5 days ago - Pushed at: 3 months ago - Stars: 73 - Forks: 11

CompRhys/aviary

The Wren sits on its Roost in the Aviary.

Language: Python - Size: 29.4 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 53 - Forks: 13

fspiga/qe-gpu

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

Language: Fortran - Size: 163 MB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 53 - Forks: 20

Fierro is a C++ code designed to aid the research and development of numerical methods, testing of user-specified models, and creating multi-scale models related to quasi-static solid mechanics and compressible material dynamics using low- and high-order meshes.

Language: C++ - Size: 528 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 48 - Forks: 21

lab-cosmo/torch-pme

Particle-mesh based calculations of long-range interactions in PyTorch

Language: Python - Size: 9.71 MB - Last synced at: 12 days ago - Pushed at: 14 days ago - Stars: 43 - Forks: 2

pylada/pylada-light

A physics computational framework for python and ipython

Language: Python - Size: 6.28 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 38 - Forks: 22

drcassar/glasspy

Python module for scientists working with glass materials

Language: Python - Size: 295 MB - Last synced at: 11 days ago - Pushed at: 6 months ago - Stars: 30 - Forks: 7

rshkarin/quanfima

Quanfima (Quantitative Analysis of Fibrous Materials)

Language: Python - Size: 4.55 MB - Last synced at: 5 months ago - Pushed at: about 1 year ago - Stars: 28 - Forks: 16

mdavezac/Crystals.jl 📦

Atomic crystal structures for Julia

Language: Julia - Size: 265 KB - Last synced at: 17 days ago - Pushed at: over 6 years ago - Stars: 20 - Forks: 4

alesgenova/pbcpy 📦

Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy

Language: Python - Size: 22.5 MB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 19 - Forks: 1

mcsorkun/V2DB

V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.

Language: Python - Size: 15.6 MB - Last synced at: about 2 months ago - Pushed at: over 4 years ago - Stars: 18 - Forks: 8

nlesc-nano/swan

Statistical models to predict new materials

Language: Python - Size: 152 MB - Last synced at: 12 days ago - Pushed at: almost 2 years ago - Stars: 14 - Forks: 1

Gressling/examples

Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020

Language: Jupyter Notebook - Size: 939 KB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 14 - Forks: 16

sail-sg/jrystal

A JAX-based Differentiable Density Functional Theory Framework for Materials

Language: Python - Size: 6.14 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 12 - Forks: 1

cp-paw/cp-paw

Main repository for the CP-PAW code

Language: Fortran - Size: 41 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 11 - Forks: 6

romankempt/hetbuilder

Builds 2D heterostructures via coincidence lattice theory.

Language: Python - Size: 1020 KB - Last synced at: 12 months ago - Pushed at: over 1 year ago - Stars: 10 - Forks: 5

materials-commons/materialscommons.org

The Materials Commons website

Language: JavaScript - Size: 123 MB - Last synced at: 5 months ago - Pushed at: over 2 years ago - Stars: 10 - Forks: 1

odarbelaeze/vegas-lattice-rs

Lattice generator library and tool in rust.

Language: Rust - Size: 180 KB - Last synced at: 14 days ago - Pushed at: 4 months ago - Stars: 9 - Forks: 1

BlueQuartzSoftware/simplnx

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

Language: C++ - Size: 157 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 8 - Forks: 10

OpenChemistry/materialsdatabank

An information portal for 3D atomic electron tomography data

Language: JavaScript - Size: 1.11 MB - Last synced at: 20 days ago - Pushed at: almost 2 years ago - Stars: 8 - Forks: 5

MolarVerse/PQAnalysis

PQAnalysis is a API/CLI python package for the analysis of MD simulations

Language: Python - Size: 13.9 MB - Last synced at: 6 days ago - Pushed at: 20 days ago - Stars: 5 - Forks: 1

KIST-CSRC/DenseSSD

Machine vision for vial positioning detection toward the safe automation of material synthesis

Language: Python - Size: 176 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 5 - Forks: 0

marcosdelcueto/MachineLearning_AcceptorDonor

Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors

Language: Python - Size: 1.71 MB - Last synced at: about 1 year ago - Pushed at: about 2 years ago - Stars: 4 - Forks: 3

mecheng/mechmat

Python package for the definition of materials used during mechanical engineering calculations

Language: Python - Size: 105 KB - Last synced at: 11 days ago - Pushed at: over 2 years ago - Stars: 4 - Forks: 4

lpolerecky/LANS

A MATLAB-based program for processing and analysis of nanoSIMS data

Language: MATLAB - Size: 64.2 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 3 - Forks: 0

Liam-Deacon/phaseshifts

Calculate elastic electron atom scattering (EEAS) phase shifts in solid materials for LEED modelling

Language: Assembly - Size: 3.99 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 3 - Forks: 1

mlacs-developers/mlacs

A python library for machine-Learning assisted canonical sampling

Language: Python - Size: 15.4 MB - Last synced at: 28 days ago - Pushed at: 3 months ago - Stars: 3 - Forks: 0

Neelfrost/microstructure-mas

Microstructure Modeling and Simulation. Generate microstructures using site-saturation condition, and simulate grain growth using Monte Carlo Potts Model.

Language: Python - Size: 174 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 3 - Forks: 1

hitarth64/ReactionEnergyDiagram

Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib

Language: Python - Size: 290 KB - Last synced at: 22 days ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 0

CederGroupHub/text2chem

RegEx-based text parser that converts chemical terms and material entities into chemical datastructure.

Language: Python - Size: 43 KB - Last synced at: about 2 years ago - Pushed at: almost 4 years ago - Stars: 3 - Forks: 2

JacobK233811/properplotter

An interactive web app for bioplastic material properties data. We plot material properties for bioplastics properly

Language: JavaScript - Size: 357 KB - Last synced at: almost 2 years ago - Pushed at: over 4 years ago - Stars: 3 - Forks: 0

vijaypurohit/wien2k

This provides the files needed and detailed process (instructions) to install the wien2k 14.2 in Linux.

Language: Shell - Size: 11.6 MB - Last synced at: about 1 year ago - Pushed at: almost 6 years ago - Stars: 3 - Forks: 1

mgrady3/pLEASE-legacy 📦

python Low Energy Electron Analysis SuitE

Language: Python - Size: 4.39 MB - Last synced at: over 1 year ago - Pushed at: almost 8 years ago - Stars: 3 - Forks: 2

MisterSirCode/syndat.org

A work in progress pairing to Mindat.org, but for material science / synthesis in-general

Language: HTML - Size: 17.3 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 2 - Forks: 0

adosar/moxel

Python package for parallel calculation of energy voxels.

Language: Python - Size: 6.83 MB - Last synced at: about 1 hour ago - Pushed at: 25 days ago - Stars: 2 - Forks: 2

EvanPayne22/Charge-Defect-Analysis

Generating charge defect plots with energy correction included.

Language: Python - Size: 392 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 2 - Forks: 2

hothello/openmodel

Use Case for the OpenModel project

Language: Perl - Size: 75.4 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 2 - Forks: 1

KIST-CSRC/BespokeSynthesisPlatform

Bespoke Nanoparticle Synthesis and Chemical Knowledge Discovery Via Autonomous Experimentations

Language: Python - Size: 262 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 2 - Forks: 0

numericalEFT/QuantumMaterials.jl

Numerical effective field theory approach to quantum materials.

Language: Jupyter Notebook - Size: 443 KB - Last synced at: about 1 month ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 0

ealcobaca/alchemist-ai

The Alchemist uses a pool of optimization algorithms and machine learning models to search for viable glass compositions for a given glass transition temperature (Tg) value.

Language: Python - Size: 12.3 MB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 1

ealcobaca/mlglass

We share in this repository some codes and data used during our research about glass property prediction and the design of new glasses.

Language: Jupyter Notebook - Size: 928 MB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 1

Top34051/foundry-model

Predict molecular chemical properties using deep learning model

Language: Jupyter Notebook - Size: 45 MB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 1

NabKh/DFT_Python-Tools

Density functional theory: Quantum Espresso & Projected Electronic Band Structure

Language: Python - Size: 22.3 MB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 2 - Forks: 0

samarlyka/odt2csv

Converts an OOMMF data table (ODT) file generated by OOMMF simulations into a CSV data file for better compatibility with modern applications

Language: Python - Size: 3.24 MB - Last synced at: about 23 hours ago - Pushed at: 1 day ago - Stars: 1 - Forks: 1

MI-FraunhoferIWM/dsms-python-sdk

Python SDK core-package for working with the DataSpace Management System (DSMS)

Language: Python - Size: 1.65 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 1 - Forks: 0

raymsm/bandgap_estimator

The Band Gap Estimator is a command-line tool designed to quickly and easily estimate the band gap energy of materials from UV-Vis spectroscopy data using the Tauc plot method.

Language: Python - Size: 10.7 KB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 1 - Forks: 0

raymsm/crysanalyze

A command-line interface (CLI) tool for rapid preliminary analysis of powder X-ray Diffraction (XRD) data. This tool is designed for quick initial screening of synthesized materials and provides essential XRD analysis capabilities.

Language: Python - Size: 24.4 KB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 1 - Forks: 0

tccdem/PNcsp

Crystal structure prediction via similarity in the Mendeleev's Periodic Number representation

Language: Python - Size: 46.9 KB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 1 - Forks: 0

ArmanDuha8/machine-learning-threshold-displacement-energy-dataset

Public dataset and analysis scripts from the manuscript "Machine Learning-Driven Analytical Models for Threshold Displacement Energy Prediction in Materials." Includes data for monoatomic and polyatomic materials, metadata, and example workflows for analysis and visualization.

Language: Python - Size: 441 KB - Last synced at: 12 days ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0

banghuazhao/composite-calculator

A Flutter package for calculating composite material properties, including lamina and laminate properties.

Language: Dart - Size: 28.3 KB - Last synced at: about 2 months ago - Pushed at: 6 months ago - Stars: 1 - Forks: 0

suecreamm/spectroscopex

Intuitive EELS data visualization and transformation tools available for Windows, Mac, and Linux

Language: CSS - Size: 17.8 MB - Last synced at: about 1 month ago - Pushed at: 7 months ago - Stars: 1 - Forks: 0

MehrdadJalali-AI/LLM-ELN

Integrating LLMs with ELNs to transform materials science research at KIT, enhancing data management and accelerating scientific innovation.

Language: Jupyter Notebook - Size: 2.62 MB - Last synced at: 6 months ago - Pushed at: 7 months ago - Stars: 1 - Forks: 1

KIST-CSRC/Octopus

Opeartion Control system for Task Optimization and job Parallelization with User-optimal Schedulers

Language: Python - Size: 28.3 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 1 - Forks: 0

jchoi207/crystal_sim

Simulating large datasets of diffraction patterns.

Language: Jupyter Notebook - Size: 1.04 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 1 - Forks: 0

Unlimited-Research-Cooperative/Android-HASEL

Perfectly realistic android, down to the last detail. Uses HASEL actuators as biomimetic musculature, internal AI for physical, and external AI for conversational

Size: 25.6 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 1 - Forks: 0

shahabafshar/POSCAR3D

POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.

Language: Python - Size: 1.97 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0

BlueQuartzSoftware/DREAM3DNX-Issues

A place for the DREAM3D community to interact with one another and the developers

Size: 12.7 KB - Last synced at: about 1 year ago - Pushed at: about 2 years ago - Stars: 1 - Forks: 0

michael-hoon/FDTD-Simulation

SUTD SHARP Research Project on the computational modelling of the interaction between a gaussian beam source and a pseudo-silicon material with a single Lorentzian resonant frequency. Uses the open-source library meep.

Language: Python - Size: 800 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0

shuix007/EIP4NNPotentials

Code and experiments accompanying our paper Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties at NeurIPS 2022

Language: Python - Size: 109 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0

souradip93/material-science-dtector

Material Science Predictor

Language: Python - Size: 3.64 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 1 - Forks: 0

cc4s/test-resources

MIRROR of https://gitlab.cc4s.org/cc4s/test-resources GO THERE FOR CONTRIBUTIONS

Language: Shell - Size: 344 MB - Last synced at: almost 2 years ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 1

dominikusbrian/MyMD

Integrated Console for Molecular Simulations

Language: C++ - Size: 7.69 MB - Last synced at: 9 days ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

abhishekchavannn/Composition_prediction

Using the regression models in a real thermodynamic system. We have applied two supervised algorithms, Linear regression, and K-Nearest Neighbors to predict the composition values at various eta values.

Language: Jupyter Notebook - Size: 87.9 KB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

santoshkumarradha/pseudo-spin-perovskite

Calculating the pseudo spin phase transition in metal halide perovskites

Language: Julia - Size: 33.8 MB - Last synced at: 6 months ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 2

heliphix/metal_foams

This repository contains the Python code for generating the (ABAQUS Explicit v6.14) CAE files associated with the research paper titled "Nature-Inspired Cellular Structure Design for Electric Vehicle Battery Compartment: Application to Crashworthiness" with doi:10.3390/app10134532

Language: Python - Size: 269 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 1

lukas-koschmieder/micress-ipynb

Plot MICRESS data with Python (gnuplot, Matplotlib, Plotly)

Language: Jupyter Notebook - Size: 3.18 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 0

4m4n5/B.Tech-Project

Language: Jupyter Notebook - Size: 123 MB - Last synced at: about 1 year ago - Pushed at: almost 8 years ago - Stars: 1 - Forks: 1

RuralBrick/Angstrom-Method-Rewrite

Thermal conductivity analysis tool

Language: Python - Size: 164 KB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 0 - Forks: 0

BDFD-Tutorial-Ground/UTSG_APS164_Introductory-Chemistry-From-A-Material-Perspective

Quizzes & Assignment Solutions for APS196(Introductory Chemistry from a Material Perspective) on University of Toronto St.Geogre Campus. Also included a few resources on side that I found helpful.

Size: 342 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

dxns-hub/Universal-Theory

A theory on the universe

Language: Python - Size: 6.04 MB - Last synced at: 8 days ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

n-deveaux/Frac-to-cart-coordinates

A lightweight Python package for converting between fractional and Cartesian coordinates, supporting both forward and inverse transformations.

Language: Python - Size: 110 KB - Last synced at: 7 days ago - Pushed at: 4 months ago - Stars: 0 - Forks: 1

aflahelouneg/MARSAC

MARSAC (Multi-Axial Ring Suction for Anistortopy Characterization) is a framework that identifis material parameters of soft material from experimental data acquired in an annular suction test.

Language: Python - Size: 239 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

anoopkcn/lsmetrics

Atomic Latent Signatures, encoders for crystal structures

Language: Python - Size: 127 KB - Last synced at: about 4 hours ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

sourceduty/Upcycling

🗑️ Design for the transformation of waste materials.

Size: 187 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

sourceduty/Manufacturing

🏭 Making goods using equipment, labor, machines, tools, and chemical or biological methods.

Size: 51.8 KB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0

materialdigital/stahldigital-ontology-public

StahlDigital ontology on steel processing

Language: HTML - Size: 70.6 MB - Last synced at: 6 days ago - Pushed at: 10 months ago - Stars: 0 - Forks: 0

bezborodow/stress-strain

Instron Stress-strain Plot with GNU Octave (MATLAB-compatible.)

Language: MATLAB - Size: 7.07 MB - Last synced at: 23 days ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

Voznyy-Clean-Energy-Lab-UToronto/pdos_gnn

Graph Neural Network for Projected Density of States Prediction

Language: Python - Size: 30 MB - Last synced at: 11 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

ViolaFerretti/Thermoelectric_Materials

Software to study the performance of thermoelectric materials.

Language: Python - Size: 710 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

lab-mids/matnexus

MatNexus is an end-to-end software for the automated collection and analysis of scientific articles' text, streamlining literature retrieval and offering powerful visualization and machine learning capabilities for material science research.Scientific literature processing for Materials Science

Language: HTML - Size: 11.2 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0