Aitomistic
@aitomistic.com
Elevate your aitomistic simulations
Atomistic simulations ⦁ Powered by AI
Atomistic simulations ⦁ Powered by AI
Have you ever wanted to use cutting-edge #compchem methods to propagate NAMD simulations, such as QD-NEVPT2, but were stopped by the lack of available energy gradients?
If so, check out our new preprint by M. Martyka, J. Jankowska, H. Lischka, and @pavlodral.bsky.social : doi.org/10.26434/che...
If so, check out our new preprint by M. Martyka, J. Jankowska, H. Lischka, and @pavlodral.bsky.social : doi.org/10.26434/che...
Gradients not needed: ML-driven propagation of
nonadiabatic molecular dynamics without reference gradients
The recent development of machine learning (ML) methods for quantum chemistry has tremendously boosted the efficiency of molecular calculations. In this work, we use ML to enable nonadiabatic molecula...
doi.org
December 17, 2025 at 1:49 PM
Have you ever wanted to use cutting-edge #compchem methods to propagate NAMD simulations, such as QD-NEVPT2, but were stopped by the lack of available energy gradients?
If so, check out our new preprint by M. Martyka, J. Jankowska, H. Lischka, and @pavlodral.bsky.social : doi.org/10.26434/che...
If so, check out our new preprint by M. Martyka, J. Jankowska, H. Lischka, and @pavlodral.bsky.social : doi.org/10.26434/che...
Struggling with multi-level quantum chemistry datasets?😫 OMNI-P1 solves it!🌟
This single neural network covers DFT to CCSD(T) accuracy.
Ready for geometry optimization & MD in MLatom. 🧪Try it on Aitomistic Hub! What should we improve next? 💬
#AI4Science #compchem #MachineLearning #OpenScience
This single neural network covers DFT to CCSD(T) accuracy.
Ready for geometry optimization & MD in MLatom. 🧪Try it on Aitomistic Hub! What should we improve next? 💬
#AI4Science #compchem #MachineLearning #OpenScience
December 3, 2025 at 1:11 PM
Struggling with multi-level quantum chemistry datasets?😫 OMNI-P1 solves it!🌟
This single neural network covers DFT to CCSD(T) accuracy.
Ready for geometry optimization & MD in MLatom. 🧪Try it on Aitomistic Hub! What should we improve next? 💬
#AI4Science #compchem #MachineLearning #OpenScience
This single neural network covers DFT to CCSD(T) accuracy.
Ready for geometry optimization & MD in MLatom. 🧪Try it on Aitomistic Hub! What should we improve next? 💬
#AI4Science #compchem #MachineLearning #OpenScience
Turn your Gaussian outputs into interactive reports with MLatom! 🚀 This tool helps you visualize molecules, plot and compare spectra, build ML-ready databases, and share interactive notebooks directly from your computational results.
👉See how: mlatom.com/misc/ita.html
#compchem #AIChem #Gaussian
👉See how: mlatom.com/misc/ita.html
#compchem #AIChem #Gaussian
December 1, 2025 at 2:12 PM
Turn your Gaussian outputs into interactive reports with MLatom! 🚀 This tool helps you visualize molecules, plot and compare spectra, build ML-ready databases, and share interactive notebooks directly from your computational results.
👉See how: mlatom.com/misc/ita.html
#compchem #AIChem #Gaussian
👉See how: mlatom.com/misc/ita.html
#compchem #AIChem #Gaussian
Our co-founder, Prof. Pavlo Dral, shared his expertise on ML for Molecular Dynamics in a recent lecture. A deep dive into how MLIPs are accelerating simulation and enabling new discoveries. Great insights! 👨🏫👏
👉Check out the lecture youtube.com/post/UgkxW68...
#compchem#molecular#machinelearning#AI
👉Check out the lecture youtube.com/post/UgkxW68...
#compchem#molecular#machinelearning#AI
Post from Prof. Pavlo O. Dral - YouTube
I have had the great pleasure to give an online lecture, “Machine Learning applied to Molecular Dynamics,” in the Advanced Techniques on Molecular Dynamics c...
youtube.com
November 26, 2025 at 1:48 PM
Our co-founder, Prof. Pavlo Dral, shared his expertise on ML for Molecular Dynamics in a recent lecture. A deep dive into how MLIPs are accelerating simulation and enabling new discoveries. Great insights! 👨🏫👏
👉Check out the lecture youtube.com/post/UgkxW68...
#compchem#molecular#machinelearning#AI
👉Check out the lecture youtube.com/post/UgkxW68...
#compchem#molecular#machinelearning#AI
Here are our Aitomistic weekly updates featuring conical intersection optimization, Langevin thermostat MD, and new active learning research, plus a preview exclusive features for Premium users. #CompChem #AI #MD #Premium
👉Learn more at: www.aitomistic.com/en/sub/aitom...
👉Learn more at: www.aitomistic.com/en/sub/aitom...
November 19, 2025 at 1:55 PM
Here are our Aitomistic weekly updates featuring conical intersection optimization, Langevin thermostat MD, and new active learning research, plus a preview exclusive features for Premium users. #CompChem #AI #MD #Premium
👉Learn more at: www.aitomistic.com/en/sub/aitom...
👉Learn more at: www.aitomistic.com/en/sub/aitom...
IRC Calculations Now Available Online at Aitomistic Hub on aitomistic.xyz !
🔬Key features:
-Simple setup: 3 lines in an input file or a few lines in a Python script
-Rich plotting and analysis capabilities
-Detailed tutorial available online
👉 aitomistic.com/mlatom/tutor...
#IRC #MLatom #Aitomistic
🔬Key features:
-Simple setup: 3 lines in an input file or a few lines in a Python script
-Rich plotting and analysis capabilities
-Detailed tutorial available online
👉 aitomistic.com/mlatom/tutor...
#IRC #MLatom #Aitomistic
November 18, 2025 at 8:32 AM
IRC Calculations Now Available Online at Aitomistic Hub on aitomistic.xyz !
🔬Key features:
-Simple setup: 3 lines in an input file or a few lines in a Python script
-Rich plotting and analysis capabilities
-Detailed tutorial available online
👉 aitomistic.com/mlatom/tutor...
#IRC #MLatom #Aitomistic
🔬Key features:
-Simple setup: 3 lines in an input file or a few lines in a Python script
-Rich plotting and analysis capabilities
-Detailed tutorial available online
👉 aitomistic.com/mlatom/tutor...
#IRC #MLatom #Aitomistic
Here is our weekly updates of exciting updates around aitomistic simulations, including IRC, a video lecture and new publication, and preview of upcoming features. More details at www.aitomistic.com/en/sub/aitom...
Aitomistic
www.aitomistic.com
November 14, 2025 at 11:59 AM
Here is our weekly updates of exciting updates around aitomistic simulations, including IRC, a video lecture and new publication, and preview of upcoming features. More details at www.aitomistic.com/en/sub/aitom...
Thrilled to share our team's achievements at ICCOC 2025! Prof. Pavlo Dral presented our latest AI-driven computational chemistry research. Congrats to Yuxinxin Chen for winning the Best Poster Award! 🏆
Our AI platform makes atomic simulations accessible to all.💪 Explore at aitomistic.com
Our AI platform makes atomic simulations accessible to all.💪 Explore at aitomistic.com
November 4, 2025 at 12:32 PM
Thrilled to share our team's achievements at ICCOC 2025! Prof. Pavlo Dral presented our latest AI-driven computational chemistry research. Congrats to Yuxinxin Chen for winning the Best Poster Award! 🏆
Our AI platform makes atomic simulations accessible to all.💪 Explore at aitomistic.com
Our AI platform makes atomic simulations accessible to all.💪 Explore at aitomistic.com
Poster on Aitomia presented by Hassan Nawaz at #MDMM25, where @pavlodral.bsky.social also gave a talk on Aitomia.
Showcasing Aitomia's ability to autonomously design #compchem workflows with #AIagents, such as calculating reaction thermochemistry and spectra, on aitomistic.xyz
Showcasing Aitomia's ability to autonomously design #compchem workflows with #AIagents, such as calculating reaction thermochemistry and spectra, on aitomistic.xyz
October 1, 2025 at 6:27 AM
Poster on Aitomia presented by Hassan Nawaz at #MDMM25, where @pavlodral.bsky.social also gave a talk on Aitomia.
Showcasing Aitomia's ability to autonomously design #compchem workflows with #AIagents, such as calculating reaction thermochemistry and spectra, on aitomistic.xyz
Showcasing Aitomia's ability to autonomously design #compchem workflows with #AIagents, such as calculating reaction thermochemistry and spectra, on aitomistic.xyz
Proud to be featured on the front cover of @chemicalscience.rsc.org !
You can run #compchem simulations with the featured AIQM2 online at aitomistic.xyz (free) as described in extensive tutorials in mlatom.com/docs/tutoria...
You can run #compchem simulations with the featured AIQM2 online at aitomistic.xyz (free) as described in extensive tutorials in mlatom.com/docs/tutoria...
September 21, 2025 at 5:41 AM
Proud to be featured on the front cover of @chemicalscience.rsc.org !
You can run #compchem simulations with the featured AIQM2 online at aitomistic.xyz (free) as described in extensive tutorials in mlatom.com/docs/tutoria...
You can run #compchem simulations with the featured AIQM2 online at aitomistic.xyz (free) as described in extensive tutorials in mlatom.com/docs/tutoria...
A quick video demonstrating the key steps in the manual #compchem calculation of the reaction barrier and energy with AIQM2 using #MLatom online on the #Aitomistic Hub ( aitomistic.xyz ).
Detailed tutorial: mlatom.com/docs/tutoria...
Paper on AIQM2: doi.org/10.1039/D5SC...
Detailed tutorial: mlatom.com/docs/tutoria...
Paper on AIQM2: doi.org/10.1039/D5SC...
September 1, 2025 at 2:00 AM
A quick video demonstrating the key steps in the manual #compchem calculation of the reaction barrier and energy with AIQM2 using #MLatom online on the #Aitomistic Hub ( aitomistic.xyz ).
Detailed tutorial: mlatom.com/docs/tutoria...
Paper on AIQM2: doi.org/10.1039/D5SC...
Detailed tutorial: mlatom.com/docs/tutoria...
Paper on AIQM2: doi.org/10.1039/D5SC...
On the #Aitomistic Hub at aitomistic.xyz you can also launch Jupyter Lab, giving you easy access to the tools convenient for #AI/#ML method development and analysis of the #compchem calculations.
August 24, 2025 at 1:14 PM
On the #Aitomistic Hub at aitomistic.xyz you can also launch Jupyter Lab, giving you easy access to the tools convenient for #AI/#ML method development and analysis of the #compchem calculations.
On the #Aitomistic Hub (aitomistic.xyz), you can easily visualize your XYZ file in the web browser and check the geometry.
A handy feature is that, via a couple of mouse clicks, you can request geometry optimization or other typical #compchem tasks with #ML models.
A handy feature is that, via a couple of mouse clicks, you can request geometry optimization or other typical #compchem tasks with #ML models.
August 23, 2025 at 3:26 PM
On the #Aitomistic Hub (aitomistic.xyz), you can easily visualize your XYZ file in the web browser and check the geometry.
A handy feature is that, via a couple of mouse clicks, you can request geometry optimization or other typical #compchem tasks with #ML models.
A handy feature is that, via a couple of mouse clicks, you can request geometry optimization or other typical #compchem tasks with #ML models.
Want to run #compchem simulations with state-of-the-art AI models? It is very simple with MLatom input files.
For example, geom opt in MLatom with AIQM2 takes just 3–4 lines.
Run it online 👉 aitomistic.xyz
More: mlatom.com/docs/tutoria...
For example, geom opt in MLatom with AIQM2 takes just 3–4 lines.
Run it online 👉 aitomistic.xyz
More: mlatom.com/docs/tutoria...
August 22, 2025 at 2:52 PM
Want to run #compchem simulations with state-of-the-art AI models? It is very simple with MLatom input files.
For example, geom opt in MLatom with AIQM2 takes just 3–4 lines.
Run it online 👉 aitomistic.xyz
More: mlatom.com/docs/tutoria...
For example, geom opt in MLatom with AIQM2 takes just 3–4 lines.
Run it online 👉 aitomistic.xyz
More: mlatom.com/docs/tutoria...
🚀 MLatom 3.18.3 released!
Updates include:
✨ MACE-OFF model zoo interface
✨ Raman spectra plots (Python)
✨ Extended ML model for 2-photon absorption spectra
📄 Notes: mlatom.com/docs/release...
🔗 aitomistic.xyz
Updates include:
✨ MACE-OFF model zoo interface
✨ Raman spectra plots (Python)
✨ Extended ML model for 2-photon absorption spectra
📄 Notes: mlatom.com/docs/release...
🔗 aitomistic.xyz
Releases — MLatom @XACS documentation
mlatom.com
August 21, 2025 at 10:10 AM
🚀 MLatom 3.18.3 released!
Updates include:
✨ MACE-OFF model zoo interface
✨ Raman spectra plots (Python)
✨ Extended ML model for 2-photon absorption spectra
📄 Notes: mlatom.com/docs/release...
🔗 aitomistic.xyz
Updates include:
✨ MACE-OFF model zoo interface
✨ Raman spectra plots (Python)
✨ Extended ML model for 2-photon absorption spectra
📄 Notes: mlatom.com/docs/release...
🔗 aitomistic.xyz
Reposted by Aitomistic
It is always nice to see creative ways the users apply our methods and software (UAIQM & #MLatom) to solve their #compchem problems:
www.sciencedirect.com/science/arti...
You can use them online too at the @aitomistic.com
Hub.
www.sciencedirect.com/science/arti...
You can use them online too at the @aitomistic.com
Hub.
August 20, 2025 at 1:07 AM
It is always nice to see creative ways the users apply our methods and software (UAIQM & #MLatom) to solve their #compchem problems:
www.sciencedirect.com/science/arti...
You can use them online too at the @aitomistic.com
Hub.
www.sciencedirect.com/science/arti...
You can use them online too at the @aitomistic.com
Hub.
🚀 Autonomous #compchem by #AI is here, not future.
In our demo, Aitomia on Aitomistic Hub computed the Diels–Alder reaction energy & thermodynamics from scratch in 5 min on 1 CPU—same accuracy as manual setup, but 4× faster & zero human cost.
🔗 aitomistic.xyz
In our demo, Aitomia on Aitomistic Hub computed the Diels–Alder reaction energy & thermodynamics from scratch in 5 min on 1 CPU—same accuracy as manual setup, but 4× faster & zero human cost.
🔗 aitomistic.xyz
August 19, 2025 at 11:34 AM
🚀 Autonomous #compchem by #AI is here, not future.
In our demo, Aitomia on Aitomistic Hub computed the Diels–Alder reaction energy & thermodynamics from scratch in 5 min on 1 CPU—same accuracy as manual setup, but 4× faster & zero human cost.
🔗 aitomistic.xyz
In our demo, Aitomia on Aitomistic Hub computed the Diels–Alder reaction energy & thermodynamics from scratch in 5 min on 1 CPU—same accuracy as manual setup, but 4× faster & zero human cost.
🔗 aitomistic.xyz
Autonomous #compchem calculations of Raman spectra with Aitomia's #AI #agent on the #Aitomistic Hub at aitomistic.xyz
Here, it generates the xyz structure based on the user's prompt, then submits the Raman spectrum calculations, and retrieves the spectrum:
Here, it generates the xyz structure based on the user's prompt, then submits the Raman spectrum calculations, and retrieves the spectrum:
August 18, 2025 at 9:27 AM
Autonomous #compchem calculations of Raman spectra with Aitomia's #AI #agent on the #Aitomistic Hub at aitomistic.xyz
Here, it generates the xyz structure based on the user's prompt, then submits the Raman spectrum calculations, and retrieves the spectrum:
Here, it generates the xyz structure based on the user's prompt, then submits the Raman spectrum calculations, and retrieves the spectrum:
Calculating IR spectra is as easy as a few mouse clicks on Aitomistic Hub!
The calculations are fast and accurate due to the use of AIQM2, recently published in Chemical Science.
Visit aitomistic.xyz for such calculations (registration free).
#compchem #mlchem #aichem
The calculations are fast and accurate due to the use of AIQM2, recently published in Chemical Science.
Visit aitomistic.xyz for such calculations (registration free).
#compchem #mlchem #aichem
August 17, 2025 at 1:19 AM
Calculating IR spectra is as easy as a few mouse clicks on Aitomistic Hub!
The calculations are fast and accurate due to the use of AIQM2, recently published in Chemical Science.
Visit aitomistic.xyz for such calculations (registration free).
#compchem #mlchem #aichem
The calculations are fast and accurate due to the use of AIQM2, recently published in Chemical Science.
Visit aitomistic.xyz for such calculations (registration free).
#compchem #mlchem #aichem
Did you know that you can conveniently complete the hands-on exercises on #compchem, #mlchem, #ml, #ai, #aichem online via a web browser on Aitomistic Hub? That is, on the same platform where the courses are hosted.
aitomistic.com/en/sub/course
aitomistic.com/en/sub/course
Aitomistic
aitomistic.com
August 16, 2025 at 6:39 AM
Try AIQM2 out on Aitomistic Hub aitomistic.xyz and see for yourself how accurate, fast, and robust it is!
August 15, 2025 at 10:04 AM
Try AIQM2 out on Aitomistic Hub aitomistic.xyz and see for yourself how accurate, fast, and robust it is!
🆕 Pre-Register: Living Course on Aitomistic (#AI + Atomistic) #compchem 🚀
📚 Self-paced + interactive like webinars
🧪 Hands-on via Aitomistic Hub
Continuously updated by @pavlodral.bsky.social
Info & signup 👉 www.aitomistic.com/en/sub/livin...
#mlchem #aichem #ml
📚 Self-paced + interactive like webinars
🧪 Hands-on via Aitomistic Hub
Continuously updated by @pavlodral.bsky.social
Info & signup 👉 www.aitomistic.com/en/sub/livin...
#mlchem #aichem #ml
August 14, 2025 at 1:59 AM
🆕 Pre-Register: Living Course on Aitomistic (#AI + Atomistic) #compchem 🚀
📚 Self-paced + interactive like webinars
🧪 Hands-on via Aitomistic Hub
Continuously updated by @pavlodral.bsky.social
Info & signup 👉 www.aitomistic.com/en/sub/livin...
#mlchem #aichem #ml
📚 Self-paced + interactive like webinars
🧪 Hands-on via Aitomistic Hub
Continuously updated by @pavlodral.bsky.social
Info & signup 👉 www.aitomistic.com/en/sub/livin...
#mlchem #aichem #ml
a great conference on topics around hashtag #aitomistic (AI + atomistic) simulations!
August 13, 2025 at 2:51 AM
a great conference on topics around hashtag #aitomistic (AI + atomistic) simulations!
Theoretical study on accurate and affordable molecular IR spectra calculations with the AIQM methods available on our Aitomistic Hub (aitomistic.xyz) was recently published in J. Phys. Chem. A.
Paper: doi.org/10.1021/acs....
Video recap: youtu.be/hkzM5qC8njI
#compchem #mlchem #aichem
Paper: doi.org/10.1021/acs....
Video recap: youtu.be/hkzM5qC8njI
#compchem #mlchem #aichem
July 17, 2025 at 2:03 PM
Theoretical study on accurate and affordable molecular IR spectra calculations with the AIQM methods available on our Aitomistic Hub (aitomistic.xyz) was recently published in J. Phys. Chem. A.
Paper: doi.org/10.1021/acs....
Video recap: youtu.be/hkzM5qC8njI
#compchem #mlchem #aichem
Paper: doi.org/10.1021/acs....
Video recap: youtu.be/hkzM5qC8njI
#compchem #mlchem #aichem
🎓 The #compchem & #AI (July 2025) course by @pavlodral.bsky.social is now FREE for academic users!
Learn ML tools for atomistic simulations — hands-on & updated.
Access via 👉 aitomistic.xyz
Details 🔔 dr-dral.com/aicompchem_c...
#mlchem #aichem #AcademicFree
Learn ML tools for atomistic simulations — hands-on & updated.
Access via 👉 aitomistic.xyz
Details 🔔 dr-dral.com/aicompchem_c...
#mlchem #aichem #AcademicFree
Aitomistic Hub
Aitomistic Hub – On-Demand Online Resources for Your AI Atomistic Simulations
aitomistic.xyz
July 15, 2025 at 4:11 PM
🎓 The #compchem & #AI (July 2025) course by @pavlodral.bsky.social is now FREE for academic users!
Learn ML tools for atomistic simulations — hands-on & updated.
Access via 👉 aitomistic.xyz
Details 🔔 dr-dral.com/aicompchem_c...
#mlchem #aichem #AcademicFree
Learn ML tools for atomistic simulations — hands-on & updated.
Access via 👉 aitomistic.xyz
Details 🔔 dr-dral.com/aicompchem_c...
#mlchem #aichem #AcademicFree