FHI-aims
@fhi-aims.bsky.social
This is the BlueSky presence of the FHI-aims electronic structure code - https://fhi-aims.org/ . FHI-aims is a community-based electronic structure code for materials and molecules, efficient, all-electron, up to very large systems.
Check out the full program here: indico.ms1p.org/event/12/pag...
It promises to be a very interesting few days of science!
It promises to be a very interesting few days of science!
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 ...
indico.ms1p.org
November 4, 2025 at 3:45 PM
Check out the full program here: indico.ms1p.org/event/12/pag...
It promises to be a very interesting few days of science!
It promises to be a very interesting few days of 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!
Huge congratulations to the authors in this work for addressing the lack of a universal MLIP for IR spectroscopy!
nitbha007/MACE4IR · Hugging Face
We’re on a journey to advance and democratize artificial intelligence through open source and open science.
huggingface.co
September 2, 2025 at 10:02 AM
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!
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.
September 2, 2025 at 10:02 AM
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.
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...
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...
August 25, 2025 at 11:06 AM
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...
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...
August 25, 2025 at 11:06 AM
You can see the full list of changes and the people that made them possible here: fhi-aims.org/uploads/docu...
"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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GitHub - tohenkes/aims-PAX
Contribute to tohenkes/aims-PAX development by creating an account on GitHub.
github.com
August 22, 2025 at 1:48 PM
"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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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!
Happy simulating!
Band unfolding
fhi-aims-club.gitlab.io
June 27, 2025 at 8:04 AM
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!
Happy simulating!