CrysX 🤖
@CrysXApp
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CrysX - Computational Material Science Tools
Joined May 2021
CrysX android application featured on the cover of Journal of Applied Crystallography😊❤️
Our December issue is now available https://t.co/8b57MD1gRZ. Cover features CrysX, a set of Android apps for crystallography https://t.co/xr6pYoDIWB
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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
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🚀 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: 🔹
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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.
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:
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🚀 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.
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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.
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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.
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.”
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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
Excited to share our review on advances in @TurbomoleX for periodic & molecular DFT! 🎉 Special milestone: some of the final results from my PhD are now published + my 10th paper Grateful to @CMSGFSU & fantastic collaborators! 🔗 https://t.co/SJlSRaX8qY
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Atomistic visualizations made with CrysX-3D Viewer❤️
✨ 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
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CrysX - CompChem File Converter
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
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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
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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
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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
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You can now adjust the shininess of your molecules in the v1.9.4 of CrysX 3D-Viewer. 👉 https://t.co/xYKMJAz2DA
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🚨 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
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Check out this quick tutorial on how to create nice molecular visualisations for your poster, graphical abstract, TOC, journal cover, and so on
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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
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MLIP Playground for molecules and materials
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
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📢 Job Opportunity at the University of Wuppertal 🖊️ Application Deadline: April 7, 2025 🔗 Apply online via (position no. 25055): https://t.co/WAB3jojed6 📩 Contact: Prof. Dr. Hilke Bahmann (bahmann@uni-wuppertal.de) A 1-year postdoc position is available in the group of Hilke
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✨ 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
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