nathanielng / materials-informatics

Materials Informatics

Materials Informatics

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

Summary

1. APIs.md: API access to cloud-hosted Material Databases
2. DATABASES.md: databases accessible via a web-based search interface
3. FEATURES.md: libraries for feature engineering
4. HIGH_THROUGHPUT_DFT.md: databases generated via high throughput DFT frameworks, as well as associated code for generating data via high throughput computation.
5. MODELS.md: 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
2. NIMS Materials Database

Other Initiatives

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

1. tilde-lab/awesome-materials-informatics
2. blaiszik/Materials-Databases
3. acceleratedmaterials.org
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, MRS Bulletin, 41, 399, (2016). doi: 10.1557/mrs.2016.93 - Table I.
5. VLS3D.com: tools and cheminformatics & bioinformatics 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

License

• Code: MIT License
• Content: CC BY 4.0

Social Media

• some relevant hashtags on Twitter: #cheminformatics, #compchem, #materialsinformatics
• I may be contacted on Twitter via @nathanielng