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Manas Sharma @physwhiz.bsky.social · 11d

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

Manas Sharma @physwhiz.bsky.social · 14d

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/...

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Reposted by Manas Sharma

Ananth Govind Rajan @ananthgr.bsky.social · Jul 1

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

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...

onlinelibrary.wiley.com

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Manas Sharma @physwhiz.bsky.social · Jun 30

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

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Manas Sharma @physwhiz.bsky.social · Jun 28

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

Manas Sharma @physwhiz.bsky.social · Jun 28

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.

Manas Sharma @physwhiz.bsky.social · Jun 28

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.

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Manas Sharma @physwhiz.bsky.social · Jun 17

Kudos to the entire team on this herculean task!

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Manas Sharma @physwhiz.bsky.social · Jun 16

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

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Manas Sharma @physwhiz.bsky.social · Jun 9

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...

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Manas Sharma @physwhiz.bsky.social · Jun 3

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/

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Manas Sharma @physwhiz.bsky.social · May 29

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

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Manas Sharma @physwhiz.bsky.social · May 26

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...

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Manas Sharma @physwhiz.bsky.social · May 23

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...

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Reposted by Manas Sharma

Janine George @molecularxtal.bsky.social · Jan 22

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

atomate2 could be your package!

doi.org/10.26434/che...

#compchem

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...

doi.org

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Manas Sharma @physwhiz.bsky.social · Jan 9

Looks very useful for my current research! Thanks!

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Manas Sharma @physwhiz.bsky.social · Jan 5

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

How to train your first ML Interatomic Potential using NequIP? [TUTORIAL 1]

YouTube video by Phys Whiz

youtu.be

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Manas Sharma @physwhiz.bsky.social · Jan 4

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

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Manas Sharma @physwhiz.bsky.social · Jan 1

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

How to Download Molecular Structures in Bulk from PubChem Database? [TUTORIAL]

YouTube video by Phys Whiz

www.youtube.com

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Manas Sharma @physwhiz.bsky.social · Dec 27

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

How to model the Copper Cu (110) Surface using BURAI? [TUTORIAL for Beginners]

YouTube video by Phys Whiz

youtu.be

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Manas Sharma @physwhiz.bsky.social · Dec 25

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

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Manas Sharma @physwhiz.bsky.social · Dec 25

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

How to Create a Graphene Monolayer using VESTA? [TUTORIAL]

YouTube video by Phys Whiz

youtu.be

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Manas Sharma @physwhiz.bsky.social · Dec 24

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

#CompChem

How to Create QUANTUM ESPRESSO Input Files from POSCAR, CIF, extXYZ Files? [TUTORIAL]

YouTube video by Phys Whiz

www.youtube.com

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Manas Sharma @physwhiz.bsky.social · Dec 20

👇👇👇👇 #CompChemSky

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

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…

www.bragitoff.com

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Reposted by Manas Sharma

Martijn Zwijnenburg @zwijcompchem.bsky.social · Dec 17

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

TOC figure for the preprint showing how the optical gap of silicon nanoparticles changes with surface termination and particle size

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