The Wayback Machine - https://web.archive.org/web/20220323163545/https://github.com/topics/materials-informatics

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materials-informatics

Here are 98 public repositories matching this topic...

pymatgen

materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

python science materials materials-science materials-informatics

Updated Mar 23, 2022
HTML

whitead / dmol-book

Deep learning for molecules and materials book

deep-learning chemistry materials-informatics

Updated Mar 23, 2022
Jupyter Notebook

tilde-lab / awesome-materials-informatics

Curated list of known efforts in materials informatics

data-science awesome materials chemistry crystallography awesome-list crystal-structure materials-science ab-initio materials-informatics materials-platform phase-diagram phase-diagrams atomistic-simulations materials-discoveries materials-design materials-genome materials-data computational-materials computational-materials-engineering

Updated Dec 31, 2021

usnistgov / jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

ai dft tensorflow scikit-learn pytorch vasp quantum-computing lammps materials-informatics atomistic-simulations md mgi

Updated Mar 12, 2022
Python

projectpages / project-pages

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

javascript css d3 python threejs matlab materials-informatics

Updated Oct 1, 2020
JavaScript

hachmannlab / chemml

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

data-science machine-learning deep-learning quantum-mechanics drug-discovery materials-informatics

Updated Feb 21, 2022
Python

DREAM3D

BlueQuartzSoftware / DREAM3D

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

c-plus-plus data-science analysis filter data-analysis materials-science materials-informatics microstructure multimodal-data

Updated Mar 3, 2022
C++

abinit / abipy

Open-source library for analyzing the results produced by ABINIT

python science physics density-functional-theory solid-state-physics materials-science materials-informatics abinit

Updated Feb 28, 2022
Python

SUNCAT-Center / CatLearn

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

python machine-learning computational-chemistry materials-science materials-informatics catalyst nanotechnology catalysis atomistic-machine-learning

Updated Jul 7, 2020
Python

sedaoturak / data-resources-for-materials-science

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

material-design materials-science materials-informatics material-properties materials-data materials-databases materials-datasets

Updated Mar 13, 2021

anthony-wang / BestPractices

Open

include hyperparameter tuning

1

sp8rks commented Jan 20, 2022

add a section on hyperparameter tuning since classical models were used with default hyperparameters

Read more

enhancement good first issue

SUNCAT-Center / catmap

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

python chemical-engineering chemical-kinetics materials-science materials-informatics catalyst materials-screening materials-design catmap

Updated Jul 23, 2021
Python

aksub99 / MolDQN-pytorch

Open

Allow feeding of hyperparameters through argparse

9

aksub99 commented Apr 5, 2020

As of now, users do not have the freedom to pass hyperparameters during the run.

Read more

good first issue priority:high

SUNCAT-Center / CatKit

General purpose tools for high-throughput catalysis

computational-chemistry chemical-engineering chemical-kinetics combinatorics materials-science materials-informatics catalyst chemical-reaction-networks catalysis-informatics

Updated Jan 31, 2022
Python

ncfrey / resources

A Highly Opinionated List of Open Source Materials Informatics Resources

data-science resources tutorials getting-started materials-science materials-informatics

Updated Feb 18, 2022

anthony-wang / CrabNet

Predict materials properties using only the composition information!

machine-learning scikit-learn pytorch transformer neural-networks attention materials-science materials-informatics attention-mechanism materials-screening self-attention predict-materials-properties

Updated Mar 6, 2022
Python

WMD-group / SMACT

Python package to aid materials design

machine-learning materials-science materials-informatics materials-screening materials-design

Updated Nov 4, 2021
Python

GLambard / SMILES-X

Autonomous characterization of molecular compounds from small datasets without descriptors

natural-language-processing deep-learning cheminformatics materials-informatics

Updated Apr 1, 2020
Jupyter Notebook

aksub99 / molecular-vae

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

python machine-learning natural-language-processing deep-learning chemistry cheminformatics molecular-structures jupyter-notebook pytorch drug-discovery materials-science materials-informatics variational-autoencoder

Updated Mar 31, 2021
Jupyter Notebook

pumml

ncfrey / pumml

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 chemistry physics density-functional-theory materials-science materials-informatics materials-discoveries materials-design positive-unlabeled-learning

Updated Nov 20, 2020
Python

tilde-lab / tilde

Materials informatics framework for ab initio data repositories

materials vasp crystallography crystal-structure materials-science ab-initio materials-informatics quantum-espresso

Updated Feb 4, 2022
Python

pytopomat

ncfrey / pytopomat

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

python chemistry physics density-functional-theory materials-science materials-informatics topological-materials materials-design

Updated May 17, 2021
Python

janosh / pymatviz

A toolkit for visualizations in materials informatics.

machine-learning plots plotly data-visualization uncertainty matplotlib materials-informatics uncertainty-calibration

Updated Mar 21, 2022
Python

sparks-baird / mat_discover

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

python machine-learning pytorch materials-science materials-informatics numba bayesian-optimization wasserstein earth-movers-distance materials-screening materials-discoveries adaptive-design wasserstein-metric earth-mover-distance wasserstein-distance crabnet predict-materials-properties materials-discovery materials-project matdiscover

Updated Mar 19, 2022
Python

mpds-io / mpds-api

Everything on the MPDS API: the data retrieval interface for the Materials Platform for Data Science

data-science materials crystallography crystal-structure materials-science materials-informatics materials-platform phase-diagram phase-diagrams calphad mpds-api mpds-platform

Updated Sep 28, 2021
HTML

JuDFTteam / masci-tools

Tools, utility, parsers useful in daily material science work

visualization utility parsing physics materials-science materials-informatics electronic-structure

Updated Mar 23, 2022
Python

hhaoyan / awesome-textmining-materials-science

Collection of papers on text mining for materials science

nlp machine-learning text-mining bibliography materials-science materials-informatics

Updated May 17, 2020

pedrobcst / Xerus

Open

update to newest pymatgen

pedrobcst commented Feb 26, 2022

update the codebase to be compatible with newest versions of pymatgen and bump pymatgen version

Read more

good first issue

JaGeo / LobsterPy

Package to automatically analyze Lobster runs

python computational-chemistry plotting materials-informatics chemical-bonding

Updated Mar 23, 2022
Python

Exabyte-io / materials-designer

A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used within the Exabyte.io platform and can be deployed in standalone mode.

react threejs materials materials-science materials-informatics modeling-tool atomistic-models computer-aided-design materials-design

Updated Mar 23, 2022
JavaScript

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