Manas Sharma

YouTube video by Phys Whiz Adsorption Energy of Water on 2D Periodic hBN Monolayer using TURBOMOLE and TmoleX [TUTORIAL]

Hi #compchem #compchemsky
Tired of costly 2D materials simulations in VASP?
Huge vacuum + dipole corrections = unnecessary compute time.

TURBOMOLE eliminates the complications entirely

Watch the full workflow (hBN monolayer + Water adsorption) in our latest TmoleX tutorial: youtu.be/6iXuo1DzqB4

You can check out mlip-playground.bragitoff.com to play around with over 30 universal MLIPs from FairChem, MACE, MatterSim, SevenNet and Orb.

Our work discussing GW-BSE calculations on CdS zincblende 'quantum dots' is now published in Nanoscale pubs.rsc.org/en/content/a... #compchem

YouTube video by Phys Whiz TURBOMOLE Tutorial: Silicon Crystal Geometry Optimization, Band Structure and Cohesive Energy

Most folks know TURBOMOLE for molecules, but its periodic DFT engine is ridiculously good too. With TURBOMOLE simulating materials is a breeze and you don’t need to be a command-line sorcerer to make it work.

#compchemsky

We just dropped a new tutorial. Check it out
www.youtube.com/watch?v=98fg...

YouTube video by Phys Whiz TURBOMOLE Tutorial: Geometry Optimization and Vibrational Frequency Analysis using TmoleX GUI

I’ve lost count of how many times people have asked me for an “easy intro” to TURBOMOLE. So I finally made one 😄
Thrilled to partner with Turbomole for a weekly tutorial series! #compchemsky #chemsky

Episode 1 is out now 🎥
youtu.be/WN1pUj6FC0g
Geom opt + vib freq demonstrated for ibuprofen.

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