LASER group @_LASERgroup
Laboratory for Atomistic Simulations & Energy materials Research | we are interested in Quantum mechanical simulations and energy materials. sebindevasiamx.wixsite.com/laser-group Joined December 2023-
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The Meta FAIR Chemistry team continues to make meaningful strides. 1️⃣ Today we’re announcing FastCSP, a workflow that generates stable crystal structures for organic molecules. This accelerates material discovery efforts and cuts down the time to design molecular crystals from…
Excited to share ODAC25! 🎉 Nearly 70M DFT calculations for direct air capture - expanding beyond ODAC23 with new adsorbates, functionalized MOFs, synthetic MOFs, and improved accuracy. All data + models open sourced for the community to accelerate DAC sorbent discovery.
Excited to share ODAC25! 🎉 Nearly 70M DFT calculations for direct air capture - expanding beyond ODAC23 with new adsorbates, functionalized MOFs, synthetic MOFs, and improved accuracy. All data + models open sourced for the community to accelerate DAC sorbent discovery.
I have added three more videos. 002 - FEM for 2D scalar field problems using 3-noded triangle youtu.be/O1rSCTkEVkw 003 - Derivation of the Weak Form youtube.com/watch?v=fwsVd9… 004 - Numerical integration for 1D problems youtube.com/watch?v=80I4mR…
I have added three more videos. 002 - FEM for 2D scalar field problems using 3-noded triangle youtu.be/O1rSCTkEVkw 003 - Derivation of the Weak Form youtube.com/watch?v=fwsVd9… 004 - Numerical integration for 1D problems youtube.com/watch?v=80I4mR…
In case you missed it, check out the video of my talk on OMol25, where I discuss how we built the dataset + how MLIPs trained on OMol25 are revolutionizing computational chemistry! youtube.com/watch?v=ROajuR…
A dummy's guide to Physics-Informed Neural Networks (PINNs). There is really not that much to unpack in PINNs. Their popularity is a traversty of computational science and engineering. Watch out for a short video series with tutorials and paper reviews.
I have a postdoc opening in my group on time-dependent DFT, quantum dynamics, and electron scattering. For more details on the project, see: tinyurl.com/yc3kae89 Any help to spread the opportunity by re-posting is appreciated↩️ #CompChem #CompChemJobs #chempostdoc #DFT #TDDFT
Last month, we released a major update to the NequIP framework that fully leverages PyTorch 2.0 compilation for MLIPs. It’s significantly faster, easier to use, and more versatile than before. Preprint: arxiv.org/abs/2504.16068 Code: github.com/mir-group/nequ… nequip.readthedocs.io
We are searching for a new postdoc to join us. Plane wave DFT plus teach us something new (battery materials? Correlated electrons? Nanoparticles?) higheredjobs.com/faculty/detail…
We’ve released Open Molecules 2025 (OMol25), a new Density Functional Theory (DFT) dataset for molecular chemistry, and Meta's Universal Model for Atoms (UMA), a machine learning interatomic potential. These tools will accelerate molecular and materials discovery, unlocking new…
Generating the phase-diagram for this YBaCuO compound shows it as a new, stable materials on the convex hull. Awesome stuff from @_lantunes' CrystaLLM. If you've studied superconductors you'll recognize that chemical system. Now I just need to build a good critical temperature…
uma-s-1.1 is now live in the UMA educational demo! facebook-fairchem-uma-demo.hf.space The demo featured in two tutorials recently - one at NAM by @johnkitchin and one at LBL by Jagriti Sahoo! We also added some new tutorials on fine-tuning and DAC applications to fair-chem.github.io
uma-s-1.1 is now live in the UMA educational demo! facebook-fairchem-uma-demo.hf.space The demo featured in two tutorials recently - one at NAM by @johnkitchin and one at LBL by Jagriti Sahoo! We also added some new tutorials on fine-tuning and DAC applications to fair-chem.github.io
Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries, green fertilizers, precision drug discovery, and more. msft.it/6011SQwKX
Call for Nominations: National Award to Teachers 2025 Honouring outstanding teachers from Higher Educational Institutions and Polytechnic Institutions. 🗓️ Last Date: 9th July 2025 🔗 Register at: awards.gov.in
Check out this quick tutorial on how to create nice molecular visualisations for your poster, graphical abstract, TOC, journal cover, and so on
We are looking for a motivated postdoc to join our lab as soon as possible. If you are interested in optical spectroscopy/microscopy, biosensing or nanomaterials please contact me. Please RT! @SolvationSci @ruhrunibochum #academicjobs #postdoc
PhD/Postdoc position in my group is open now 🚀 Are you interested in catalysis within MOFs/COFs? Want a brand-new environment? Apply or ask me anything by June 27, 2025! Repost appreciated 🤝 ipoc.uni-stuttgart.de/pcmc/positions…
WE ARE HIRING!!!🧪⚛️ We are look looking a postdoctoral researcher to work on MOFs for photocatalytic applications. 1 year full-time at the @ICMol_UV Position foreseen for October but the dates are flexible. See details bellow RT appreciated 🙏🏽🙏🏽
Recently, @metaai 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…
🔥 AutoAdsorbate 🔥 has been the workhorse of high throughput computation in heterogeneous catalysis modeling and ML @BASF for the previous few years. 🧵 Now it is available open source! #MatSci #CompChem Preprint: doi.org/10.26434/chemr… Code: github.com/basf/autoadsor…
Today, we're adding infrared (IR) spectra predictions to our platform! IR spectrophotometers are valuable tools in structure characterization ("what molecule is this white powder that I made?"), and predicted IR spectra can help rule out or confirm structural hypotheses.
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