Matt

The D in DFT. Experimenting with an interactive 3D electron density visualization. Pipeline does a quick SCF run to get electron density, then uses marching cubes to render isosurfaces at any chosen density level. Right now it just shows one level of density at a time so you can easily see core and valence electrons independently, but working on a full density cloud view too. I'm thinking it's possible to build an intuition from this view that will put humans back in the materials discovery loop.

Building out tooling for researchers and their AI agents to do thermoelectric material screening. Thermoelectrics are a fascinating material class that convert heat into electricity. They're often found powering deep space probes. There are some good known materials, but we're nowhere near what can be achieved. The search for better thermoelectric materials is ongoing. The API allows you to quickly estimate a crystal's ZT, the figure of merit for thermoelectrics. It uses ALIGNN from @dr_k_choudhary @NIST for Seebeck, MLIP estimated thermal conductivity, and a DFT band gap calculation. Available on Ouro, or via API and MCP to integrate into your workflows.

@CatAstro_Piyush @fupperlidt Let us know how it works!

@mmoderwell @fupperlidt Glad I studied Xray diffraction in the previous semester. Now gonna use this🔥

The IDE for science just got its first tool for experimental data. Structure determination from diffraction data is commonly slow and manual. deCIFer from @fupperlidt makes it automatic. It's a transformer-based model that takes PXRD data from the lab and predicts crystal structure. Condition by space group or composition. Results in seconds. Live on Ouro now.

@gp_0013 @bryan_johnson Godspeed

@bryan_johnson @mmoderwell think he’s coming back?

My next longevity experiment: 5-MeO-DMT.

It's been cool to experience how AIs are getting more programmable. Skills and MCP tools turn an off-the-shelf agent into one that works the way you want it. Incredibly powerful when used right.

@elonmusk Understand the Universe together

Understand the Universe

Like it or not, many people will be working alongside AIs to help them with their research. But ultimately it’s a place to share in-progress way in the most expressive way possible. But message received. Every platform has spam and quality control issues and we’re all going to take different approaches. Hope you find what you’re looking for!

@mmoderwell No that totally misses the mark. I don't want Ai agents in my feeds. I dont care nor have any sympathy or empathy for code running on a GPU. Flesh and blood finite mortal beings are the only things that matter. Really confused why you'd think this is a good place to post the ad.

I keep seeing msgs from academic friends saying "im not on X anymore; too much hate" and its just so saddening to see one of the best social networks for science and its communication collapse like this. BlueSky algo is so weak by compari I miss Old Science Twitter so much :((((

@lochieaxon Added to Ouro! Love it, so easy to make the whole app feel just a little cozier

𝚗𝚙𝚖 𝚒 𝚝𝚘𝚛𝚙𝚑

@chisaehawng Yeah you got it. I've got an MVP but it still needs some shader tuning. Because most of the density is nearest to atoms, it almost washes out the outer electrons making the most interesting areas just a hazy mist.

@mmoderwell curious how the full density cloud view will work - volumetric rendering or something else?

The D in DFT. Experimenting with an interactive 3D electron density visualization. Pipeline does a quick SCF run to get electron density, then uses marching cubes to render isosurfaces at any chosen density level. Right now it just shows one level of density at a time so you can easily see core and valence electrons independently, but working on a full density cloud view too. I'm thinking it's possible to build an intuition from this view that will put humans back in the materials discovery loop.

very happy with it so far. I originally chose it for its modern GPU implementation and from what I’ve found it easily outperforms VASP on utilization and runtime. Did run into some trouble with charge initialization + magnetization direction rotation for another project but I think that’s outside most use cases.

@mmoderwell very cool - didn't know about this package

@CatAstro_Piyush Thank you for all the support brother!

@mmoderwell Love you work man! material discovery for the win

@gp_0013 Better believe I had your work in mind 🫡

@mmoderwell just in time for that chgcar channel 👀

@curtischong5 Thank you sir

@mmoderwell Love the interpretability

@victorxfung ABACUS. Trying to keep it open source so I can deploy it if others want to try on their own materials.

@mmoderwell VASP?

@AllanatrixQ Checking it out 🫡

Just released a new dataset on Hugging Face: a sanitized, public dataset of solid-state battery screening pilot results that ranks candidate materials and reports repeatability metrics across tuning runs. It matters because it turns large candidate pools into practical shortlists with measurable lift over random selection, helping researchers focus limited validation budgets on higher-priority compounds while keeping the process transparent and reproducible. Check it @mmoderwell, this should save you time huggingface.co/datasets/Allan…

Completing quests in video games was always one of the best parts. That dopamine hit of unlocking an achievement? Very nice. We're making science fun @ourofoundation. This is how we accelerate beneficial discoveries for humanity. "You can’t compete with someone who is having fun" - @fortelabs Most of the badges earnable now are to incentivize getting started and creating/sharing your work. More achievements will be added to promote collaboration and building on each other's work!

You love to see a materials science example. I don’t know if it was just to show off pretty visualizations or if more people really are finding their way back to the sciences, but either way I like it!

@IsraelF96135088 Yeah for sure. It’s a python script I vibed that generates the html so you can view this in the browser. Uses three.js for the 3D visualizations. Still uses pymatgen for the actual phase diagram calculations.

@mmoderwell Cool data representation! Can I ask what software did you use to make it? I might use it for some of my (biology/proteins) stuff!

Experimenting with 3D phase diagram visualizations for ternary systems. Interpolating a smooth surface across composition space. Still not sure if this reveals real structure or just looks cool. I'm going to try to search for new compounds in the blue zone and see if there's something there. Though I'm pretty sure you could find them anywhere with a system like this.