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Getting Started

First steps

If you are just getting started with this blog, these two posts should introduce you to computational materials science and what this blog is about:


Why Hack Materials?


The Scale of Materials Design

Next steps

Here is an additional article recommended for a general audience:


Point-and-Compute: Quantum Mechanics in “Auto” Mode


You might want to browse the archives for a topic that interests you.



About the blog

This blog is about the search for new materials through computational materials science, large-scale computing, data mining, and software design.

All the content is provided under a Creative Commons Attribution-ShareAlike 3.0 Unported License (the same as Wikipedia), meaning you are free to use and remix the content but should give it proper attribution.

About me

My name is Anubhav Jain, and I’m a research scientist/chemist at Lawrence Berkeley National Lab in California. You can find out more about me at my personal web site.



All posts, in reverse chronological order:

The Materials Paradox

The Materials Twitter Project: All My Research Papers in 140 Characters or Less

Materials Project tutorial videos


Don’t let the pressure affect you

Phase Diagram Comic (everything)

Phase Diagram Comic: Part 1

Phase Diagram Comic: Part 2

Phase Diagram Comic: Part 3

Phase Diagram Comic: Part 4

Phase Diagram Comic: Part 5

Parallelizing People

Will Computers Imagine the Materials of the Future?

Should big supercomputers run small calculations?

Point-and-Compute: Quantum Mechanics in “Auto” Mode

Preparing the Ground for Mining

Here be Dragons: Should You Trust a Computational Prediction?

The Scale of Materials Design

Why Hack Materials?