rhetenor/awesome-awesomeness
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Update render script and Makefile

Browse Source
This commit is contained in:
Jonas Zeunert
2024-04-22 21:54:39 +02:00
parent 2d63fe63cd
commit 4d0cd768f7
10975 changed files with 47095 additions and 4031084 deletions
Download Patch File Download Diff File Expand all files Collapse all files

81
terminal/materialsinformatics
View File

@@ -1,9 +1,9 @@
 Awesome Materials Informatics !Awesome (https://cdn.rawgit.com/sindresorhus/awesome/d7305f38d29fed78fa85652e3a63e154dd8e8829/media/badge.svg) (https://github.com/sindresorhus/awesome)
 Awesome Materials Informatics !Awesome (https://cdn.rawgit.com/sindresorhus/awesome/d7305f38d29fed78fa85652e3a63e154dd8e8829/media/badge.svg) (https://github.com/sindresorhus/awesome)
!DOI (https://zenodo.org/badge/121643986.svg) (https://doi.org/10.5281/zenodo.7693349)
The novel discipline of _materials informatics_ is a junction of materials, computer, and data sciences. It aims to unite the nowadays competing physics- and data-intensive efforts for the most impactful applied
science, that transformed our society in the 20th century.
The novel discipline of _materials informatics_ is a junction of materials, computer, and data sciences. It aims to unite the nowadays competing physics- and data-intensive efforts for the 
most impactful applied science, that transformed our society in the 20th century.
Contributions are very welcome - please follow the guidelines (CONTRIBUTING.md).
@@ -30,11 +30,12 @@
- aviary (https://github.com/CompRhys/aviary) - Predict materials properties using compositions and Wyckoff representations (Python). !Github Stars 
(https://img.shields.io/github/stars/CompRhys/aviary?style=social) (https://github.com/CompRhys/aviary)
- BIOVIA Materials Studio (https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/) - _Proprietary_ simulation infrastructure.
- CAMD (https://github.com/tri-amdd/camd) - Agent-based sequential learning software for materials discovery (Python). !Github Stars (https://img.shields.io/github/stars/tri-amdd/camd?style=social) 
(https://github.com//tri-amdd/camd)
- CAMD (https://github.com/tri-amdd/camd) - Agent-based sequential learning software for materials discovery (Python). !Github Stars 
(https://img.shields.io/github/stars/tri-amdd/camd?style=social) (https://github.com//tri-amdd/camd)
- cclib (https://cclib.github.io) - Parse and interpret the results of computational chemistry packages (Python). !Github Stars (https://img.shields.io/github/stars/cclib/cclib?style=social) 
(https://github.com/cclib/cclib)
- cctbx (https://cctbx.github.io) - Computational Crystallography Toolbox (C++). !Github Stars (https://img.shields.io/github/stars/cctbx/cctbx_project?style=social) (https://github.com/cctbx/cctbx_project)
- cctbx (https://cctbx.github.io) - Computational Crystallography Toolbox (C++). !Github Stars (https://img.shields.io/github/stars/cctbx/cctbx_project?style=social) 
(https://github.com/cctbx/cctbx_project)
- CDVAE (https://github.com/txie-93/cdvae) - Python Crystal Diffusion Variational AutoEncoder (CDVAE) generates novel stable materials via inverse design. !Github Stars 
(https://img.shields.io/github/stars/txie-93/cdvae?style=social) (https://github.com/txie-93/cdvae)
- CrabNet (https://github.com/anthony-wang/CrabNet) - Predict materials properties using only the composition information. (Python). !GitHub Repo stars 
@@ -45,29 +46,31 @@
(https://img.shields.io/github/stars/materialsproject/custodian?style=social) (https://github.com/materialsproject/custodian)
- datamol (https://github.com/datamol-org/datamol) - Molecular Manipulation Made Easy. A light wrapper build on top of RDKit (Python). !Github Stars 
(https://img.shields.io/github/stars/datamol-org/datamol?style=social) (https://github.com/datamol-org/datamol)
- ElMD (https://github.com/lrcfmd/ElMD) - Quantify the chemical similarity between two compositions using the Element Movers Distance. !Github Stars (https://img.shields.io/github/stars/lrcfmd/ElMD?style=social)
(https://github.com/lrcfmd/ElMD/)
- FireWorks (https://materialsproject.github.io/fireworks) - Workflow engine developed at LBNL (Python). !Github Stars (https://img.shields.io/github/stars/materialsproject/fireworks?style=social) 
(https://github.com/materialsproject/fireworks)
- ElMD (https://github.com/lrcfmd/ElMD) - Quantify the chemical similarity between two compositions using the Element Movers Distance. !Github Stars 
(https://img.shields.io/github/stars/lrcfmd/ElMD?style=social) (https://github.com/lrcfmd/ElMD/)
- FireWorks (https://materialsproject.github.io/fireworks) - Workflow engine developed at LBNL (Python). !Github Stars 
(https://img.shields.io/github/stars/materialsproject/fireworks?style=social) (https://github.com/materialsproject/fireworks)
- Granta MI (https://www.grantadesign.com/products/mi) - _Proprietary_ enterprise infrastructure for the materials data.
- httk (https://httk.openmaterialsdb.se) - High-throughput toolkit (Python). !Github Stars (https://img.shields.io/github/stars/rartino/httk?style=social) (https://github.com/rartino/httk)
- ICMD (https://www.questek.com/software) - A digital materials design platform in the cloud from QuesTek Innovations LLC (_proprietary_).
- ioChem-BD (https://www.iochem-bd.org) - Solution to manage computational chemistry Big Data (Java).
- MAST-ML (https://github.com/uw-cmg/MAST-ML) - An open-source Python package designed to broaden and accelerate the use of machine learning in materials science research (Python). !Github Stars 
(https://img.shields.io/github/stars/uw-cmg/MAST-ML?style=social) (https://github.com/uw-cmg/MAST-ML)
- matador (https://github.com/ml-evs/matador) - A library for aggregation and analysis of high-throughput DFT (Python). !Github Stars (https://img.shields.io/github/stars/ml-evs/matador?style=social) 
(https://github.com/ml-evs/matador)
- MAST-ML (https://github.com/uw-cmg/MAST-ML) - An open-source Python package designed to broaden and accelerate the use of machine learning in materials science research (Python). !Github 
Stars (https://img.shields.io/github/stars/uw-cmg/MAST-ML?style=social) (https://github.com/uw-cmg/MAST-ML)
- matador (https://github.com/ml-evs/matador) - A library for aggregation and analysis of high-throughput DFT (Python). !Github Stars 
(https://img.shields.io/github/stars/ml-evs/matador?style=social) (https://github.com/ml-evs/matador)
- matbench (https://github.com/materialsproject/matbench) - Matbench: Benchmarks for materials science property prediction (Python). !Github Stars 
(https://img.shields.io/github/stars/materialsproject/matbench?style=social) (https://github.com/materialsproject/matbench)
- matbench-genmetrics (https://github.com/sparks-baird/matbench-genmetrics) - Generative materials benchmarking metrics, inspired by guacamol (https://www.benevolent.com/guacamol) and CDVAE 
(https://github.com/txie-93/cdvae) (Python). !Github Stars (https://img.shields.io/github/stars/sparks-baird/matbench-genmetrics?style=social) (https://github.com/sparks-baird/matbench-genmetrics)
- matminer (https://github.com/hackingmaterials/matminer) - A library for data mining in materials science (Python). !Github Stars (https://img.shields.io/github/stars/hackingmaterials/matminer?style=social) 
(https://github.com/hackingmaterials/matminer)
(https://github.com/txie-93/cdvae) (Python). !Github Stars (https://img.shields.io/github/stars/sparks-baird/matbench-genmetrics?style=social) 
(https://github.com/sparks-baird/matbench-genmetrics)
- matminer (https://github.com/hackingmaterials/matminer) - A library for data mining in materials science (Python). !Github Stars 
(https://img.shields.io/github/stars/hackingmaterials/matminer?style=social) (https://github.com/hackingmaterials/matminer)
- MatSciBERT (https://huggingface.co/m3rg-iitd/matscibert) - A Materials Domain Language Model for Text Mining and Information Extraction (Python).!GitHub Repo stars 
(https://img.shields.io/github/stars/M3RG-IITD/MatSciBERT?style=social)
- mat_discover (https://sparks-baird.github.io/mat_discover/) - Find high-performance candidates in chemical spaces, composition-only (Python). !GitHub Repo stars 
(https://img.shields.io/github/stars/sparks-baird/mat_discover?style=social)
- MDCS (https://github.com/usnistgov/MDCS) - Materials Data Curation System (Python). !Github Stars (https://img.shields.io/github/stars/usnistgov/MDCS?style=social) (https://github.com/usnistgov/MDCS)
- MDCS (https://github.com/usnistgov/MDCS) - Materials Data Curation System (Python). !Github Stars (https://img.shields.io/github/stars/usnistgov/MDCS?style=social) 
(https://github.com/usnistgov/MDCS)
- MedeA (https://www.materialsdesign.com/medea-software) - _Proprietary_ computational Tcl environment by Materials Design, Inc.
- MODNet (https://github.com/ppdebreuck/modnet) - Select optimal descriptions and build models for predicting materials properties (Python). !Github Stars 
(https://img.shields.io/github/stars/ppdebreuck/modnet?style=social) (https://github.com/ppdebreuck/modnet)
@@ -81,32 +84,33 @@
(https://img.shields.io/github/stars/Materials-Consortia/optimade-python-tools?style=social) (https://github.com/Materials-Consortia/optimade-python-tools)
- piro (https://github.com/TRI-AMDD/piro) - Software for evaluating pareto-optimal synthesis pathways (Python). !Github Stars (https://img.shields.io/github/stars/TRI-AMDD/piro?style=social) 
(https://github.com/TRI-AMDD/piro)
- pyiron (https://github.com/pyiron) - Integrated development environment (IDE) for computational materials science (Python). !Github Stars (https://img.shields.io/github/stars/pyiron/pyiron?style=social) 
(https://github.com/pyiron/pyiron)
- pymatflow (https://github.com/DeqiTang/pymatflow) - Toolbox for (high-throughput) DFT modeling of materials (Python). !Github Stars (https://img.shields.io/github/stars/deqitang/pymatflow?style=social) 
(https://github.com/deqitang/pymatflow)
- pyiron (https://github.com/pyiron) - Integrated development environment (IDE) for computational materials science (Python). !Github Stars 
(https://img.shields.io/github/stars/pyiron/pyiron?style=social) (https://github.com/pyiron/pyiron)
- pymatflow (https://github.com/DeqiTang/pymatflow) - Toolbox for (high-throughput) DFT modeling of materials (Python). !Github Stars 
(https://img.shields.io/github/stars/deqitang/pymatflow?style=social) (https://github.com/deqitang/pymatflow)
- Pymatgen (https://pymatgen.org) - A robust, open-source Python library for materials analysis. !Github Stars (https://img.shields.io/github/stars/materialsproject/pymatgen?style=social) 
(https://github.com/materialsproject/pymatgen)
- Pymatviz (https://github.com/janosh/pymatviz) - A toolkit for visualizations in materials informatics. !Github Stars (https://img.shields.io/github/stars/janosh/pymatviz?style=social) 
(https://github.com/janosh/pymatviz)
- pymks (https://pymks.org) - Materials Knowledge System (Python). !Github Stars (https://img.shields.io/github/stars/materialsinnovation/pymks?style=social) (https://github.com/materialsinnovation/pymks)
- pymks (https://pymks.org) - Materials Knowledge System (Python). !Github Stars (https://img.shields.io/github/stars/materialsinnovation/pymks?style=social) 
(https://github.com/materialsinnovation/pymks)
- QMForge (https://sourceforge.net/projects/qmforge/) - Python framework and GUI for analyzing results of quantum chemistry codes.
- QMflows (https://github.com/SCM-NV/qmflows) - Python library for input generation and task handling in computational chemistry. !Github Stars (https://img.shields.io/github/stars/SCM-NV/qmflows?style=social) 
(https://github.com/SCM-NV/qmflows)
- qmpy (https://pythonhosted.org/qmpy) - Python backend creating and running the Open Quantum Materials Database. !Github Stars (https://img.shields.io/github/stars/wolverton-research-group/qmpy?style=social) 
(https://github.com/wolverton-research-group/qmpy)
- QMflows (https://github.com/SCM-NV/qmflows) - Python library for input generation and task handling in computational chemistry. !Github Stars 
(https://img.shields.io/github/stars/SCM-NV/qmflows?style=social) (https://github.com/SCM-NV/qmflows)
- qmpy (https://pythonhosted.org/qmpy) - Python backend creating and running the Open Quantum Materials Database. !Github Stars 
(https://img.shields.io/github/stars/wolverton-research-group/qmpy?style=social) (https://github.com/wolverton-research-group/qmpy)
- quacc (https://github.com/arosen93/quacc) - Python platform for high-throughput, database-driven computational materials science and quantum chemistry !Github Stars 
(https://img.shields.io/github/stars/arosen93/quacc?style=social) (https://github.com/arosen93/quacc)
- RDKit (https://github.com/rdkit/rdkit) - A collection of cheminformatics and machine-learning software written in C++ and Python. !Github Stars (https://img.shields.io/github/stars/rdkit/rdkit?style=social) 
(https://github.com/rdkit/rdkit)
- SEAMM (https://molssi-seamm.github.io/) - Simulation Environment for Atomistic and Molecular Modeling (Python). !Github Stars (https://img.shields.io/github/stars/molssi-seamm/seamm?style=social) 
(https://github.com/molssi-seamm/seamm)
- SLAMD (https://github.com/BAMresearch/WEBSLAMD) - An open source web app for data driven acceleration of cement and concrete development through digital lab twin and AI optimization (Python/javascript). !
Github Stars (https://img.shields.io/github/stars/BAMresearch/WEBSLAMD?style=social) (https://github.com/BAMresearch/WEBSLAMD)
- RDKit (https://github.com/rdkit/rdkit) - A collection of cheminformatics and machine-learning software written in C++ and Python. !Github Stars 
(https://img.shields.io/github/stars/rdkit/rdkit?style=social) (https://github.com/rdkit/rdkit)
- SEAMM (https://molssi-seamm.github.io/) - Simulation Environment for Atomistic and Molecular Modeling (Python). !Github Stars 
(https://img.shields.io/github/stars/molssi-seamm/seamm?style=social) (https://github.com/molssi-seamm/seamm)
- SLAMD (https://github.com/BAMresearch/WEBSLAMD) - An open source web app for data driven acceleration of cement and concrete development through digital lab twin and AI optimization (
Python/javascript). !Github Stars (https://img.shields.io/github/stars/BAMresearch/WEBSLAMD?style=social) (https://github.com/BAMresearch/WEBSLAMD)
- tilde (https://github.com/tilde-lab/tilde) - Python framework for ab initio data repositories. !Github Stars (https://img.shields.io/github/stars/tilde-lab/tilde?style=social) 
(https://github.com/tilde-lab/tilde)
- xtal2png (https://github.com/sparks-baird/xtal2png) - Python package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative models. !Github 
Stars (https://img.shields.io/github/stars/sparks-baird/xtal2png?style=social) (https://github.com/sparks-baird/xtal2png)
- xtal2png (https://github.com/sparks-baird/xtal2png) - Python package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative 
models. !Github Stars (https://img.shields.io/github/stars/sparks-baird/xtal2png?style=social) (https://github.com/sparks-baird/xtal2png)
Cloud simulation platforms
@@ -114,8 +118,8 @@
- Absolidix (https://absolidix.com) - An early preview of the on-demand cloud simulations of materials from MPDS (PAULING FILE) with AiiDA framework.
- AiiDAlab (https://www.materialscloud.org/aiidalab) - Web platform & GUI for AiiDA in the Cloud (_cf._ AiiDA framework).
- LMDS (https://lmds.liverpool.ac.uk) - The Liverpool materials discovery server hosts computational tools to help experimental chemists search for new materials. 
- Mat3ra (https://www.mat3ra.com) - Materials Modeling 2.0 (_proprietary_ cloud engine from Silicon Valley). !GitHub followers (https://img.shields.io/github/followers/Exabyte-io?style=social) 
(https://github.com/Exabyte-io)
- Mat3ra (https://www.mat3ra.com) - Materials Modeling 2.0 (_proprietary_ cloud engine from Silicon Valley). !GitHub followers 
(https://img.shields.io/github/followers/Exabyte-io?style=social) (https://github.com/Exabyte-io)
- MatCloud (http://matcloud.cnic.cn) - Cloud-based computational infrastructure of the Chinese Materials Genome Project (_proprietary_, China).
- Materials Square (https://www.materialssquare.com) - Ab initio and CALPHAD simulations cloud (_proprietary_, South Korea).
- Matlantis (https://matlantis.com) - Accelerated materials discovery platform (_proprietary_, Japan). !GitHub followers (https://img.shields.io/github/followers/matlantis-pfcc?style=social) 
@@ -182,7 +186,8 @@
- PIF (https://citrineinformatics.github.io/pif-documentation/index.html) - Physical Information File schema (by Citrine), superseded by _GEMD_.
- Semantic Assets for Materials Science (https://doi.org/10.5281/zenodo.2456346) - Task group within the vocabulary services interest group 
(https://rd-alliance.org/groups/vocabulary-services-interest-group.html) of the Research Data Alliance.
- Open Force Field Toolkit (https://open-forcefield-toolkit.readthedocs.io) - Specification for encoding molecular mechanics force fields (by Open Force Field Initiative (http://openforcefield.org)).
- Open Force Field Toolkit (https://open-forcefield-toolkit.readthedocs.io) - Specification for encoding molecular mechanics force fields (by Open Force Field Initiative 
(http://openforcefield.org)).
Similar compilations