Manas Sharma

Your favorite RIPER Tools now has a citation #compchem 👇👇
pubs.acs.org/doi/10.1021/...

Excited to share our article on recent advances in TURBOMOLE for periodic & molecular DFT! #compchemsky

Special milestone: some of the final results from my PhD are now published + my 10th paper
Grateful to Prof. Marek Sierka & amazing collaborators for the oppurtunity!
pubs.acs.org/doi/10.1021/...

Size and Chemical Environment Control Nanopore Geometry in 2D MoS2: From Irregular to Triangular Defects 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 simulation...

Our work on modeling extended defects in MoS2 is now out in Small!

onlinelibrary.wiley.com/doi/10.1002/...

We show how size and chemical environment affect nanopore geometry in MoS2, changing pore shapes from irregular to triangular.

#2Dmaterials #Nanopores #MaterialsModeling #DefectEngineering

Hi #compchem,
Now calculate vibrational modes of a molecule using machine learning interatomic potentials (MLIPs) such as UMA (OMol), MACE OMAT-0, MatterSim, 7Net and many more on MLIP Playground (huggingface.co/spaces/Manas...)
and yes there is a dark mode

but haven't checked the performance for different charges though so can't say about that

So will DFT lmao🤣
You need to find the spin that gives the lowest energy, just like DFT. What I will agree with though is that for compounds out of the training set it may not give the correct spin for the ground state.

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 be quite accurate uptil now in my tests.

Kudos to the entire team on this herculean task!

PySCF users, you're gonna love this! 🎉
CrysX-3D Viewer v1.9.6 now lets you generate PySCF input files (python scripts) for both molecules and periodic systems—instantly from any given chemical structure. Truly a time saver.
Update now 👇
bragitoff.com/crysx-3d-vie...
#compchem #compchemsky

Hi #compchem and #compchemsky community,

My cross-platform application, CrysX-3D Viewer, can now directly visualise a material in the materials project database given its material id such as `mp-149`.
Download the v1.9.5 now👇
www.bragitoff.com/crysx-3d-vie...

Hi #compchemsky and #compchem,
You can now adjust the shininess of your molecules in the v1.9.4 of CrysX 3D-Viewer.

👉https://www.bragitoff.com/crysx-3d-viewer/

looks super interesting! Can't wait to read this! Congratulations to the whole team 🎉

Wanna make #compchem visualisations like these in real-time?🧐 (without installing Blender)

➡️Download CrysX-3D Viewer now!
Available on 💻Mac, Windows, Linux and 📱Android.

www.bragitoff.com/crysx-3d-vie...

Recently, MetaAI released the OMol25 dataset and the UMA model — a powerful foundation model for #compchem community.

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/Manas...

Atomate2: Modular workflows for materials science High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of...

🤖 Interested in automated DFT or ab initio calculations for crystals or molecules?

atomate2 could be your package!

doi.org/10.26434/che...

#compchem

Looks very useful for my current research! Thanks!

YouTube video by Phys Whiz How to train your first ML Interatomic Potential using NequIP? [TUTORIAL 1]

New tutorial for #CompChemSky!
Learn how to train a NequIP ML interatomic potential from scratch and predict energies & forces.
➡️ Model overview
➡️Input/Config file explanation
➡️Training, testing & deployment on Kaggle (online platform)
youtu.be/xuY5-Pf_Wxc

Another tool to make your life easier as a computational chemist #CompChem
🔗 ripertools.turbomole.org

YouTube video by Phys Whiz How to Download Molecular Structures in Bulk from PubChem Database? [TUTORIAL]

Another tutorial for making your life easier in #CompChem
Watch or get left behind
www.youtube.com/watch?v=OfP6...

YouTube video by Phys Whiz How to model the Copper Cu (110) Surface using BURAI? [TUTORIAL for Beginners]

New tutorial, who dis?
Watch or go broke
youtu.be/fn4uqFsD3Zs

Merry Christmas 🎅🎄to #CompChemSky community! Happy modeling!! May all your calculations converge!

YouTube video by Phys Whiz How to Create a Graphene Monolayer using VESTA? [TUTORIAL]

Merry Christmas🎄🎅 everybody! #CompChem
youtu.be/yP1BREWv6u0

YouTube video by Phys Whiz How to Create QUANTUM ESPRESSO Input Files from POSCAR, CIF, extXYZ Files? [TUTORIAL]

Just posted a useful video on creating input files for
#QuantumESPRESSO
👇👇👇
www.youtube.com/watch?v=aKG1...

#CompChem

Why is chemical accuracy defined as 1 kcal/mol? [SOLVED] - BragitOff.com In the field of computational chemistry, the term “chemical accuracy” refers to the ability to calculate thermochemical quantities like enthalpies of formation to…

👇👇👇👇 #CompChemSky

www.bragitoff.com/2024/04/why-...

New group preprint out on ChemRxiv, just in time for the Christmas break, in which Eimear reports the effect of alkyl termination on the optical and electronic properties of silicon nanoparticles, studied using a combination of (TD-)DFT and GW-BSE doi.org/10.26434/che... #chemsky #compchem

YouTube video by Phys Whiz How to model Cu (100) surface with BURAI? [TUTORIAL]

Modeling slabs and surfaces is something that one does routinely as a computational material scientist.
This video offers a beginner-friendly method to make it easier #CompChem #CompChemSky
👇👇👇
youtu.be/RDpRaXMfMyg

Exciting to see theoretical predictions become reality! 👏

YouTube video by Phys Whiz How to model hexagonal boron nitride (hBN) monolayer using VESTA? [TUTORIAL]

🚨Just released the latest tutorial on modeling an hBN monolayer using VESTA👨‍🏫. I share some useful tips and tricks to improve the visualization so that it only displays the non-equivalent or unique atoms. #CompChem #CompChemSky #ChemSky

youtu.be/mNssTAuseRY

YouTube video by Phys Whiz How to Properly Cite VASP in Your Research Papers? [GUIDE]

📢New video online #CompChem
PS: YouTube has dubbed it in German, French, Spanish, etc.
Based on whatever German I understand, it sounds quite accurate

www.youtube.com/watch?v=fZU9...

YouTube video by Phys Whiz How to Place a Water Molecule on Graphene Using VESTA - A Step-by-Step Tutorial

VESTA Tutorial👨‍🏫: How to place an adsorbate over a surface? 💻

www.youtube.com/watch?v=UI3h...