CrysX 🤖

CrysX - Computational Material Science Tools

[CrysX 🤖 @CrysXApp]

CrysX android application featured on the cover of Journal of Applied Crystallography😊❤️

[Journal of Applied Crystallography @JApplCryst]

Our December issue is now available https://t.co/8b57MD1gRZ. Cover features CrysX, a set of Android apps for crystallography https://t.co/xr6pYoDIWB

[CrysX 🤖 @CrysXApp]

👀

[Manas Sharma, PhD 👨‍💻👨‍🔬 @ManasSharma07]

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

@TurbomoleX eliminates the complications entirely

Watch the full workflow (hBN monolayer + Water adsorption) in our latest TmoleX tutorial: https://t.co/wlYbw1sbNV

[Turbomole @TurbomoleX]

🚀 New TURBOMOLE Tutorial!
Curious about efficient 2D periodic DFT without the massive vacuum padding and dipole fixes of plane-wave codes?

Our newest video walks through the full TURBOMOLE + TmoleX workflow for computing the adsorption energy of H₂O on an hBN monolayer:

🔹 Set up 2D PBC in TmoleX
🔹 Import & build periodic cells
🔹 Optimize hBN, isolated H₂O, and H₂O@hBN
🔹 Monitor SCF & geometry steps live from the shell
🔹 Compute adsorption energy
🔹 Discuss BSSE & compare with literature (PBE)

If you’re working on 2D materials, surfaces, or adsorption, this one’s for you.

🎥 Watch the full tutorial: https://t.co/A67p4bQl0I

[CrysX 🤖 @CrysXApp]

Great tutorial on TURBOMOLE!
Fun fact: You can visualize or export coord files for periodic DFT calculations using CrysX.
This makes converting from CIF/XYZ/extXYZ/POSCAR to TURBOMOLE coord format a breeze.

[Manas Sharma, PhD 👨‍💻👨‍🔬 @ManasSharma07]

TURBOMOLE isn't just for molecules—it handles periodic DFT beautifully (Gaussian basis sets FTW ⚛️).

I recorded a full walkthrough showing exactly how to do it: From Silicon CIF file ➡️ Geometry Opt ➡️ Band Structure.
@TurbomoleX

📺 Watch here: https://t.co/N0WAkt1CMV

[Turbomole @TurbomoleX]

🚀 New TURBOMOLE Tutorial

Curious how to run geometry optimizations and vibrational frequency calculations in TURBOMOLE?
This step-by-step walkthrough uses ibuprofen to show the full workflow: setup → optimization → frequency analysis → confirming a true local minimum.

Highlights:
• Build and set up your molecule
• Choose methods and basis sets
• Run and inspect geometry optimizations
• Perform frequency calculations
• Validate the final structure

Perfect for new TURBOMOLE users.

🎥 Watch: https://t.co/3CKxOCLB4h

👨‍��� Dr. Manas Sharma @ManasSharma07

#TURBOMOLE #TmoleX #QuantumChemistry #ComputationalChemistry #DFT

[CrysX 🤖 @CrysXApp]

❤️

[Manas Sharma, PhD 👨‍💻👨‍🔬 @ManasSharma07]

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 @TurbomoleX for a weekly tutorial series!
Episode 1 is out now 🎥
https://t.co/ubSqvCMtnL
Geom opt + vib freq demonstrated for ibuprofen.

[CrysX 🤖 @CrysXApp]

Congrats to Omar Yaghi, Richard Robson, and Susumu Kitagawa for winning the 2025 Nobel Prize in Chemistry!
To celebrate, here's a video of the iconic metal–organic framework MOF-5 visualized in CrysX-3D Viewer.

[The Nobel Prize @NobelPrize]

BREAKING NEWS
The Royal Swedish Academy of Sciences has decided to award the 2025 #NobelPrize in Chemistry to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.”

[Manas Sharma, PhD 👨‍💻👨‍🔬 @ManasSharma07]

4 days since publication, and our article showcasing the advances in TURBOMOLE for periodic DFT is already among the top 20 most-read articles in the last 30 days 🥳
Article link: https://t.co/SJlSRaXGgw

Top 20 most read articles link: https://t.co/2I49Lu1LNd

[CrysX 🤖 @CrysXApp]

Atomistic visualizations made with CrysX-3D Viewer❤️

[Turbomole @TurbomoleX]

✨ Fresh from the press!

“Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications” by Sharma et al. (2025).

This work showcases recent advances in TURBOMOLE — from theoretical developments to efficient implementations — enabling state-of-the-art DFT studies of molecules and periodic systems.

📖 Read here: https://t.co/lA2tZ6mAfc

#DFT #QuantumChemistry #TURBOMOLE #MaterialsScience

[CrysX 🤖 @CrysXApp]

Hey @grok who is the most famous person to view my account and to follow, it doesn’t have to be a mutual, and don’t tag them.

[CrysX 🤖 @CrysXApp]

CrysX - CompChem File Converter

[Manas Sharma, PhD 👨‍💻👨‍🔬 @ManasSharma07]

And if you want to convert between file formats like VASP <--> CIF <--> extXYZ <--> Quantum ESPRESSO or
XYZ <--> MOL <--> TMOL
then check out
https://t.co/ZU3lT4HVLB

[CrysX 🤖 @CrysXApp]

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!👇
https://t.co/xYKMJAzAt8

[CrysX 🤖 @CrysXApp]

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 now👇
https://t.co/xYKMJAzAt8

[Manas Sharma, PhD 👨‍💻👨‍🔬 @ManasSharma07]

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!
https://t.co/eGcm9WJh4p

[CrysX 🤖 @CrysXApp]

You can now adjust the shininess of your molecules in the v1.9.4 of CrysX 3D-Viewer.

👉https://t.co/xYKMJAz2DA

[Turbomole @TurbomoleX]

🚨 Postdoc Opening – 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!

📍 2-year position, extension possible
🧠 PhD in physics/chem/materials
🗓 Apply by 15 June 2025

🔗 More info: https://t.co/j2Y3OjvQGt
�� [email protected]
#Postdoc #QuantumTransport #DFT #TheoreticalPhysics #HPC #TURBOMOLE #AcademicJobs

[CrysX 🤖 @CrysXApp]

Check out this quick tutorial on how to create nice molecular visualisations for your poster, graphical abstract, TOC, journal cover, and so on

[CrysX 🤖 @CrysXApp]

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

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

🔗https://t.co/xYKMJAz2DA

[CrysX 🤖 @CrysXApp]

MLIP Playground for molecules and materials

[Manas Sharma, PhD 👨‍💻👨‍🔬 @ManasSharma07]

Recently, @MetaAI released the OMol25 dataset and the UMA model — 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 Playground👇👇

https://t.co/eGcm9WIJeR

[Turbomole @TurbomoleX]

📢 Job Opportunity at the University of Wuppertal

🖊️ Application Deadline: April 7, 2025
🔗 Apply online via (position no. 25055): https://t.co/6i0NER2JJf
📩 Contact: Prof. Dr. Hilke Bahmann ([email protected])

A 1-year postdoc position is available in the group of Hilke Bahmann at the university of Wuppertal. The candidate should ideally have experience with coding in the #Turbomole program package but should at least have excellent Fortran skills. The main task of the candidate will be the implementation of flexible hybrid functionals for periodic boundary conditions into Turbomole.

You can either apply directly at https://t.co/g61URgy5Vz und no. 25055 or contact Hilke (https://t.co/UP6L7L6HW0) if you have further questions.

[Turbomole @TurbomoleX]

✨ Advancing functional design with Turbomole

In their latest work, Wodyński et al. introduce a neural-network-based local mixing function (n-LMF), offering significant improvements in local hybrid functionals for thermochemistry, kinetics, and noncovalent interactions. This study highlights the practical power of Turbomole in achieving accuracy and efficiency.

Explore the details here: https://t.co/JyntwooTHN