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Can't wait to test the new models from Fair today 🤯

Recently, AI at Meta released the OMol25 dataset and the UMA model — a powerful foundation model for molecules and materials. Now, you can try UMA and 16+ other MLIPs (incl. MACE) on your own systems with an app that I developed: MLIP Playground👇👇 huggingface.co/spaces/ManasSh…

🚨I have created a browser-based app where you can now test, compare and benchmark universal MLFFs trained on OMOL-25 with other universal MLFFs trained on OMAT24, MPTraj and sAlex datasets. 👇👇👇 huggingface.co/spaces/ManasSh…

Pushed the v1.9.3 with some highly requested features last night👨‍💻 Can't wait to see what the users create with it❤️

Check out this quick tutorial on how to create nice molecular visualisations for your poster, graphical abstract, TOC, journal cover, and so on

Love computational material science? 💻⚛️ Exciting theoretical physics postdoc opening in the📍Pauly Group 1337! Prof. Fabian Pauly is an excellent PI, and this postdoc hits all the sweet spots: DFT, NEGF, TURBOMOLE, excited states! Consider applying!

Orb-v3 is now live on the MLIP Playground. If you're interested in testing and comparing Orb-v3 with universal MLIPs from MACE and FairChem but don't want to build your own computational stack, try MLIP Playground now! huggingface.co/spaces/ManasSh…

This is going to save a lot of time when making illustrations for my slides

As a long-time PySCF user, this is a huge time-saver. Even after 5+ years, I still find myself digging through examples and API docs sometimes as its hard to remember all the keyword names. This streamlines running DFT calculations so much ❤️

Highly recommend the NPTEL course 'Machine Learning for Core Engineering Disciplines' by Prof. Ananth Govind Rajan of IISc! Essential for engineers aiming to apply ML to real-world challenges like drug design or fuel efficiency. Don't miss it! youtube.com/watch?v=niBurE…

Holy smokes! A new ML XC functional is in town⚛️

What I like the most about the UMA (OMol25) model is that it can take spin and charge as the input. This is a game changer as it allows simulating a large vareity of compounds with correct spin multiplicity. Seems to quite accurate uptil now in my tests.

Spontaneous symmetry breaking in 2D hexagonal lattices... with chlorophyll.

Now calculate vibrational modes of a molecule with UMA OMol on MLIP Playground

And if you want to convert between file formats like VASP <--> CIF <--> extXYZ <--> Quantum ESPRESSO or XYZ <--> MOL <--> TMOL then check out crysx-file-converter.streamlit.app

Our latest from Chemical Engineering, IISc is now out in #Small! We show how size and chemical environment control nanopore geometry in MoS2, changing pores from irregular to triangular. onlinelibrary.wiley.com/doi/10.1002/sm… #2DMaterials #MaterialsModeling #DefectEngineering IISc Bangalore Wiley

Wake up babe, UMA 1.1 just dropped. In addition to the previously released small (1.2GB) model they have now released medium (11.2GB) models with a whopping 1.4B total params, 50M active. Gonna be busy the next few days in benchmarking these. huggingface.co/facebook/UMA/t…

🎉 My YouTube channel "Phys Whiz" just hit 20,000 subscribers! Phys Whiz has over 3.5 million views across 181 videos covering computational materials science, scientific computing, and physics. Grateful for the support! Here’s to more learning & sharing! 🙌

MP-ALOE: An r2SCAN dataset for universal machine learning interatomic potentials. arxiv.org/abs/2507.05559