Manas Sharma
@physwhiz.bsky.social
👨🔬Postdoc researcher @IISc
🎓PhD (Physics) from UniJena
📽️YouTube (~20k): https://youtube.com/@PhysWhiz
📸Instagram (~22k): https://instagram.com/phys.whiz
🌐Resume: https://manas.bragitoff.com
💻Blog: https://www.bragitoff.com
🎓PhD (Physics) from UniJena
📽️YouTube (~20k): https://youtube.com/@PhysWhiz
📸Instagram (~22k): https://instagram.com/phys.whiz
🌐Resume: https://manas.bragitoff.com
💻Blog: https://www.bragitoff.com
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
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
Adsorption Energy of Water on 2D Periodic hBN Monolayer using TURBOMOLE and TmoleX [TUTORIAL]
YouTube video by Phys Whiz
youtu.be
December 2, 2025 at 1:53 PM
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
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
Reposted by Manas Sharma
Our work discussing GW-BSE calculations on CdS zincblende 'quantum dots' is now published in Nanoscale pubs.rsc.org/en/content/a... #compchem
November 26, 2025 at 4:20 PM
Our work discussing GW-BSE calculations on CdS zincblende 'quantum dots' is now published in Nanoscale pubs.rsc.org/en/content/a... #compchem
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...
#compchemsky
We just dropped a new tutorial. Check it out
www.youtube.com/watch?v=98fg...
TURBOMOLE Tutorial: Silicon Crystal Geometry Optimization, Band Structure and Cohesive Energy
YouTube video by Phys Whiz
www.youtube.com
November 25, 2025 at 3:08 PM
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...
#compchemsky
We just dropped a new tutorial. Check it out
www.youtube.com/watch?v=98fg...
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.
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.
TURBOMOLE Tutorial: Geometry Optimization and Vibrational Frequency Analysis using TmoleX GUI
YouTube video by Phys Whiz
youtu.be
November 18, 2025 at 9:21 AM
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.
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.
September 27, 2025 at 10:34 AM
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/...
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/...
September 25, 2025 at 5:24 AM
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/...
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/...
Reposted by Manas Sharma
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
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
July 1, 2025 at 3:26 PM
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
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
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
June 30, 2025 at 2:50 AM
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
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
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.
June 28, 2025 at 2:36 PM
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.
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
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
June 16, 2025 at 7:05 AM
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
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...
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...
June 9, 2025 at 6:36 AM
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...
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/
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/
June 3, 2025 at 6:25 AM
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/
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/
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...
➡️Download CrysX-3D Viewer now!
Available on 💻Mac, Windows, Linux and 📱Android.
www.bragitoff.com/crysx-3d-vie...
May 26, 2025 at 6:42 PM
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...
➡️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...
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...
May 23, 2025 at 8:19 AM
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...
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...
Reposted by Manas Sharma
🤖 Interested in automated DFT or ab initio calculations for crystals or molecules?
atomate2 could be your package!
doi.org/10.26434/che...
#compchem
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
January 22, 2025 at 7:28 PM
🤖 Interested in automated DFT or ab initio calculations for crystals or molecules?
atomate2 could be your package!
doi.org/10.26434/che...
#compchem
atomate2 could be your package!
doi.org/10.26434/che...
#compchem
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
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
January 5, 2025 at 1:17 PM
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
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
🔗 ripertools.turbomole.org
January 4, 2025 at 12:38 PM
Another tool to make your life easier as a computational chemist #CompChem
🔗 ripertools.turbomole.org
🔗 ripertools.turbomole.org
Another tutorial for making your life easier in #CompChem
Watch or get left behind
www.youtube.com/watch?v=OfP6...
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
January 1, 2025 at 6:49 AM
Another tutorial for making your life easier in #CompChem
Watch or get left behind
www.youtube.com/watch?v=OfP6...
Watch or get left behind
www.youtube.com/watch?v=OfP6...
How to model the Copper Cu (110) Surface using BURAI? [TUTORIAL for Beginners]
YouTube video by Phys Whiz
youtu.be
December 27, 2024 at 7:14 AM
Merry Christmas 🎅🎄to #CompChemSky community! Happy modeling!! May all your calculations converge!
December 25, 2024 at 1:10 PM
Merry Christmas 🎅🎄to #CompChemSky community! Happy modeling!! May all your calculations converge!
How to Create a Graphene Monolayer using VESTA? [TUTORIAL]
YouTube video by Phys Whiz
youtu.be
December 25, 2024 at 5:24 AM
Just posted a useful video on creating input files for
#QuantumESPRESSO
👇👇👇
www.youtube.com/watch?v=aKG1...
#CompChem
#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
December 24, 2024 at 5:47 PM
Just posted a useful video on creating input files for
#QuantumESPRESSO
👇👇👇
www.youtube.com/watch?v=aKG1...
#CompChem
#QuantumESPRESSO
👇👇👇
www.youtube.com/watch?v=aKG1...
#CompChem
Reposted by Manas Sharma
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
December 17, 2024 at 2:11 PM
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
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
This video offers a beginner-friendly method to make it easier #CompChem #CompChemSky
👇👇👇
youtu.be/RDpRaXMfMyg
How to model Cu (100) surface with BURAI? [TUTORIAL]
YouTube video by Phys Whiz
youtu.be
December 16, 2024 at 5:19 PM
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
This video offers a beginner-friendly method to make it easier #CompChem #CompChemSky
👇👇👇
youtu.be/RDpRaXMfMyg