https://github.com/nathanielng/materials-informatics

Materials Informatics
https://github.com/nathanielng/materials-informatics

Last synced: 25 days ago
JSON representation

Materials Informatics

• Host: GitHub
• URL: https://github.com/nathanielng/materials-informatics
• Owner: nathanielng
• License: mit
• Created: 2019-12-13T12:10:24.000Z (about 5 years ago)
• Default Branch: master
• Last Pushed: 2020-12-08T13:05:56.000Z (about 4 years ago)
• Last Synced: 2024-11-08T13:12:24.727Z (3 months ago)
• Language: HTML
• Homepage: https://nathanielng.github.io/materials-informatics/
• Size: 67.4 KB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
# Materials Informatics

This is a repository to keep track of materials informatics efforts.

## Summary

1. [`APIs.md`](https://nathanielng.github.io/materials-informatics/APIs): API access to cloud-hosted Material Databases

2. [`DATABASES.md`](https://nathanielng.github.io/materials-informatics/DATABASES): databases accessible via a web-based search interface

3. [`FEATURES.md`](https://nathanielng.github.io/materials-informatics/FEATURES): libraries for feature engineering

4. [`HIGH_THROUGHPUT_DFT.md`](https://nathanielng.github.io/materials-informatics/HIGH_THROUGHPUT_DFT): databases generated via high throughput DFT frameworks, as well as associated code for generating data via high throughput computation.

5. [`MODELS.md`](https://nathanielng.github.io/materials-informatics/MODELS): models / knowledgebases for materials informatic predictions / inference.

**Note**: this list is a work in progress and there are other similar initiatives (listed below).

## Database Collections

1. [NIST SRD (Standard Reference Data) Catalog](https://www.nist.gov/srd/srd-catalog)

2. [NIMS Materials Database](https://mits.nims.go.jp/index_en.html)

## Other Initiatives

Other initiatives to keep track of material informatics (and cheminformatics) efforts include:

1. [tilde-lab/awesome-materials-informatics](https://github.com/tilde-lab/awesome-materials-informatics)

2. [blaiszik/Materials-Databases](https://github.com/blaiszik/Materials-Databases)

3. [acceleratedmaterials.org](http://acceleratedmaterials.org/free-materials-databases-and-repositories/)

4. Joanne Hill, Gregory Mulholland, Kristin Persson, Ram Seshadri, Chris Wolverton, and Bryce Meredig, [Materials science with large-scale data and informatics: Unlocking new opportunities](https://doi.org/10.1557/mrs.2016.93), *MRS Bulletin*, **41**, 399, (2016). doi: 10.1557/mrs.2016.93 - Table I.

5. [VLS3D.com](http://www.vls3d.com): [tools](http://www.vls3d.com/index.php/links) and [cheminformatics & bioinformatics databases/datasets](http://www.vls3d.com/index.php/links/chemoinformatics/admet/databases-datasets) (about 139 total).  Topics: drugs, chemical toxicity, cancer classifications of chemicals. Villoutreix et al., "One hundred thousand mouse clicks down the road: selected online resources supporting drug discovery collected over a decade", *Drug Discovery Today*, **18**(21-22), 1081-1089, (2013). doi: [10.1016/j.drudis.2013.06.013](https://doi.org/10.1016/j.drudis.2013.06.013)

## License

- **Code**: MIT License

- **Content**: CC BY 4.0 [![CC BY 4.0][cc-by-shield]][cc-by]

[cc-by]: http://creativecommons.org/licenses/by/4.0/

[cc-by-shield]: https://img.shields.io/badge/License-CC%20BY%204.0-lightgrey.svg

## Social Media

- some relevant hashtags on Twitter: #cheminformatics, #compchem, #materialsinformatics

- I may be contacted on Twitter via @nathanielng