Manas Sharma, PhD π¨βπ»π¨βπ¬
@ManasSharma07
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Postdoc @iiscbangalore πPhD from @UniJena π¨βπ»Developed @CrysXApp π½οΈYouTube (~19k): https://t.co/pGCKwodN5B πΈInstagram: https://t.co/TECcZFp1OG
India
Joined June 2010
Summa cum laudeπ Consider that thesis DEFENDED!.I still can't believe it but I'm #PhDone π₯³π
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RT @VBFC: MP-ALOE: An r2SCAN dataset for universal machine learning interatomic potentials.
arxiv.org
We present MP-ALOE, a dataset of nearly 1 million DFT calculations using the accurate r2SCAN meta-generalized gradient approximation. Covering 89 elements, MP-ALOE was created using active...
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π 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! Hereβs to more learning & sharing! π
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RT @ananthgr: Our latest from @chemengiisc is now out in #Small! We show how size and chemical environment control nanopore geometry in MoSβ¦.
onlinelibrary.wiley.com
This work addresses a longstanding challenge of developing a predictive framework for defect topologies in 2D MoS2. By combining density functional theory calculations, kinetic Monte Carlo simulati...
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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
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reply with a photo only your fandom would understand.
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And if you want to convert between file formats like VASP <--> CIF <--> extXYZ <--> Quantum ESPRESSO or.XYZ <--> MOL <--> TMOL.then check out .
Need to quickly view XYZ coordinates without opening heavy software? . Here's a simple online tool: just paste your xyz coordinates and see the 3D molecule. A perfect resource for students, educators, and chemists. π #CompChem #ChemEd #AcademicTwitter
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Now calculate vibrational modes of a molecule with UMA OMol on MLIP Playground
Starkly Speaking tomorrow: @bwood_m will present "UMA: A Family of Universal Models for Atoms" Join us on Zoom 12pm ET / 6pm CEST:
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Spontaneous symmetry breaking in 2D hexagonal lattices. with chlorophyll.
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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.
Recently, @MetaAI released the OMol25 dataset and the UMA model β 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 Playgroundππ.
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Holy smokes! A new ML XC functional is in townβοΈ.
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.
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Highly recommend the NPTEL course 'Machine Learning for Core Engineering Disciplines' by Prof. @ananthgr of IISc! Essential for engineers aiming to apply ML to real-world challenges like drug design or fuel efficiency. Don't miss it! .
www.youtube.com
To enroll and register for the course, click the link here: https://onlinecourses.nptel.ac.in/noc25_ge77/preview
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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 β€οΈ.
With the latest version of CrysX-3D Viewer (v1.9.6), you can create PySCF calculation scripts (input files) for both molecular and periodic calculations given any chemical structure. Update now!π.
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This is going to save a lot of time when making illustrations for my slides.
CrysX-3D Viewer can now directly visualise a material in the materials project database given its material id such as `mp-149` which is the material id for Silicon crystal.Download the v1.9.5 nowπ.
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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!.
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Love computational material science? π»βοΈ. Exciting theoretical physics postdoc opening in theπPauly Group @UniAugsburg!. Prof. Fabian Pauly is an excellent PI, and this postdoc hits all the sweet spots: DFT, NEGF, TURBOMOLE, excited states! Consider applying!.
π¨ Postdoc Opening β Quantum Transport & Nanostructures. Join the Pauly Group @UniAugsburg (Theoretical Physics I) on cutting-edge research in charge & heat transport, excited states, DFT, NEGF & TURBOMOLE development!. π 2-year position, extension possible.π§ PhD in.
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RT @CrysXApp: Check out this quick tutorial on how to create nice molecular visualisations for your poster, graphical abstract, TOC, journaβ¦.
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Pushed the v1.9.3 with some highly requested features last nightπ¨βπ».Can't wait to see what the users create with itβ€οΈ.
Wanna make visualisations like these in real-time?π§ (without installing Blender). β‘οΈDownload CrysX-3D Viewer now! .Available on π»Mac, Windows, Linux and π±Android. π
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π¨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. πππ.
huggingface.co
The Open Molecules 2025 dataset is out! With >100M gold-standard ΟB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N
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Recently, @MetaAI released the OMol25 dataset and the UMA model β 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 Playgroundππ.
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Can't wait to test the new models from Fair today π€―.
The Open Molecules 2025 dataset is out! With >100M gold-standard ΟB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N
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