FHI-aims

Hands-on Workshop on Electronic-Structure Theory and Artificial Intelligence for Materials Science SUPPORTED BY Scope of the workshop This in-person workshop and hands-on school will cover the basics and advanced concepts of first-principles electronic-structure methods and artificial intelligence ...

Check out the full program here: indico.ms1p.org/event/12/pag...

It promises to be a very interesting few days of science!

We are looking forward to the Hands-on Workshop on Electronic-Structure Theory and Artificial Intelligence for Materials Science tomorrow!

In case you aren't in Shanghai, you can find livestreams of all the lectures, beginning at 10.00 CST 5 November here: www.koushare.com/live/details...

nitbha007/MACE4IR · Hugging Face We’re on a journey to advance and democratize artificial intelligence through open source and open science.

You can find the model and tutorial on its use in the HuggingFace repository: huggingface.co/nitbha007/MA...

Huge congratulations to the authors in this work for addressing the lack of a universal MLIP for IR spectroscopy!

MACE4IR is trained on 10 million geometries and corresponding FHI-aims DFT energies, forces and dipoles from the Google Deepmind QCML database. It can predict IR spectra for organic, inorganic, metal complexes and biologically relevant species at a fraction of the cost of DFT calculations.

MACE4IR: A foundation model for molecular infrared spectroscopy Machine-learned interatomic potentials (MLIPs) have shown significant promise in predicting infrared spectra with high fidelity. However, the absence of general-purpose MLIPs capable of handling a wid...

Interested in rapid and reliable prediction of IR spectra? Check out this pre-print on the foundational model, MACE4IR, by Nitik Bhatia, Ondrej Krejci, Silvana Botti, Patrick Rinke, and Miguel A. L. Marques : arxiv.org/abs/2508.19118

Registered users can find the new release available to download here: fhi-aims.org/get-the-code...

Not yet a user of FHI-aims? Then you can see here how to become part of the community! fhi-aims.org/get-the-code...

You can see the full list of changes and the people that made them possible here: fhi-aims.org/uploads/docu...

📢 New FHI-aims release 250822 📢

Lots of new things including: QM-in-QM embedding with EmbASI, superconductivity, implicit solvation with Environ, Q4C up to 1500 atoms, faster range separated hybrids, and a whole lot more.

A huge thank you to everyone who contributed!

GitHub - tohenkes/aims-PAX Contribute to tohenkes/aims-PAX development by creating an account on GitHub.

"aims-PAX is a flexible, fully automated, open-source software package for performing active learning for machine learning force fields using a parallelized algorithm that enables efficient resource management." You can find the open-source code here: github.com/tohenkes/aim...

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aims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields Recent advances in machine learning force fields (MLFF) have significantly extended the capabilities of atomistic simulations. This progress highlights the critical need for reliable reference dataset...

Interested in the automated construction of Machine Learning Force Fields? Check out this exciting new pre-print describing aims-PAX, which utilizes FHI-aims, from Tobias Henkes, Shubham Sharma, Alexandre Tkatchenko, Mariana Rossi, and Igor Poltavsky: arxiv.org/abs/2508.12888

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📣 We are happy to announce the next FHI-aims webinar in September. Find out about explainable AI models for materials science using the SISSO approach with Thomas Purcell and Lucas Foppa!

For more details/registration, click here: indico.ms1p.org/e/webinar_si...

Coupling all-electron full-potential density functional theory with grid-based continuum embeddings Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly ben...

A huge thank you and congratulations to Jakob Filser who merged an interface for the continuum embedding package Environ (environ.readthedocs.io) into FHI-aims!

Check out the pre-print with Jakob and co-authors describing it here: arxiv.org/abs/2507.17672

Happy simulating of implicit solvation!

YouTube video by MS1P e.V. Calculating Charged Excitations with FHI-aims and the GW approach

💻Check out our 5-minute introduction to simulating photoemission spectra with the GW approach and FHI-aims:

youtu.be/r8vW5jOaLmg

Based on the great GW compendium by Dorothea Golze!

They have also prepared a tutorial demonstrating how to use it, which you can check out here: fhi-aims-club.gitlab.io/tutorials/ba...

Happy simulating!

Efficient Band Structure Unfolding with Atomic-centered Orbitals: General Theory and Application Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry...

Congratulations to Jingkai Quan, Christian Carbogno, Nikita Rybin, and Matthias Scheffler, on their manuscript describing the implementation of an efficient band structure unfolding method in FHI-aims! You can read the pre-print now on arXiv: arxiv.org/abs/2506.21089

📣 A new FHI-aims patch version 250320_1 with several small bug fixes is now available!

Head over to the aimsclub to grab the newest version: fhi-aims.org/get-the-code...

📖 The full changelog can be seen here: fhi-aims.org/uploads/docu...

As always, thank you to all contributors!

What an epic account! New FHI-aims review/account, last one in 2009 :-) @fhi-aims.bsky.social team is very happy it came out. Organized by Kokott, Rossi, Scheffler and Blum, with parts by many contribution leaders and accounting for the work of 200+ people! Huge community effort. #compchemsky

Roadmap on Advancements of the FHI-aims Software Package Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, relia...

7 years since finishing Phd, and some of the work still keeps coming out. @fhi-aims.bsky.social is a great piece of electronic structure software, and I'm proud I could have contributed a little bit arxiv.org/abs/2505.00125

Roadmap on Advancements of the FHI-aims Software Package Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, relia...

The biggest paper I was ever part of appeared on arXiV today: "Roadmap on Advancements of the FHI-aims Software Package". Over 20 years of work. Immensely grateful to the 200+ people on this paper, who pushed our ability to simulate materials forward! #chemsky #compchemsky

arxiv.org/abs/2505.00125

Roadmap on Advancements of the FHI-aims Software Package Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, relia...

Our big overview paper "Roadmap on Advancements of the FHI-aims Software Package" appeared today on ArXiV:

arxiv.org/abs/2505.00125

Thank you to our INCREDIBLE community of so many individuals who contributed to FHI-aims and pushed the boundaries of electronic structure theory!

YouTube video by MS1P e.V. FHI-aims Online Tutorials: FHI-aims for Heterogeneous Catalysis

Interested in heterogeneous catalysis? Check out our new 5-min video on how to simulate catalysts with FHI-aims:

youtu.be/nCBQkbVkCMI

Based on the great work of Ray Miyazaki! 💻

📢 We are happy to announce that applications for our upcoming Hands-On Workshop in Shanghai from November 05-08, 2025, are now open!

You can find all details here:

indico.ms1p.org/e/Shanghai2025

Webinar on "From Model to Mechanism in Heterogeneous Catalysis" - YouTube

The recordings for last week's webinar on catalysis are now online: youtube.com/playlist?lis...

Thank you to Ray Miyazaki for his great talk and everyone who made for a lively Q&A!

Not yet a user of FHI-aims? Then you can see here how to become part of the community!
fhi-aims.org/get-the-code...

Registered users can find the new release available to download here:
fhi-aims.org/get-the-code...

🚨 New FHI-aims release 250320! 🚨
New Dynamical Configuration Interaction method, warnings module, improvements to GW, BSE, RI, Periodic TERS, XDM, spin texture, CODATA handling, phonons and a whole lot more. A huge thank you to everyone who contributed! fhi-aims.org/uploads/docu...

The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations - Scientific Data Scientific Data - The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations

This is a remarkable paper! A gigantic dataset of highly precise, highly accurate first-principles data. This builds on years of work on @fhi-aims.bsky.social - enabling dispersion-corrected hybrid DFT that covers a huge swath of chemical space. Congrats to the authors!

doi.org/10.1038/s415...

📢 We are happy to announce our next FHI-aims webinar. Find out how to model heterogenous catalysis with FHI-aims and Ray Miyazaki!

For more details/registration, click here: indico.ms1p.org/e/webinar_ca...

Learn how to calculate diffusion pathways with FHI-aims and aimsChain with our new 5-min video and accompanying written tutorial:

youtu.be/wjQDEE7UCWw

Based on the work of Swastika Banerjee and Alexandre Tkatchenko 🥳

Webinar on Advanced Electronic Structure Methods for Battery Design and Vibrational Spectroscopy - YouTube

The recordings of our recent FHI-aims webinar and hands-on session are now online: youtube.com/playlist?lis...

Thank you to our great speakers, Mariana Rossi (@mahrossi.bsky.social) and Alexandre Tkatchenko, as well as everyone who joined and participated in the lively Q&A and hands-on session!