Aitomistic
@aitomistic.com
Elevate your aitomistic simulations
Atomistic simulations ⦁ Powered by AI
Atomistic simulations ⦁ Powered by AI
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.
🚀 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 run advanced #ML and common DFT #compchem calculations on Aitomistic Hub at www.aitomistic.xyz via simple MLatom input files?
Submitting MLatom Python scripts or launching Jupyter notebook also works!
Detailed tutorials at mlatom.com/docs .
Submitting MLatom Python scripts or launching Jupyter notebook also works!
Detailed tutorials at mlatom.com/docs .
July 14, 2025 at 3:00 AM
Did you know that you can run advanced #ML and common DFT #compchem calculations on Aitomistic Hub at www.aitomistic.xyz via simple MLatom input files?
Submitting MLatom Python scripts or launching Jupyter notebook also works!
Detailed tutorials at mlatom.com/docs .
Submitting MLatom Python scripts or launching Jupyter notebook also works!
Detailed tutorials at mlatom.com/docs .
It is astonishing how #AI has advanced #compchem simulations! Now you can chat with our AI assistant, Aitomia, and ask it to calculate, e.g., the IR spectrum of a molecule, which it will execute in seconds with state-of-the-art #ML models.
Try it at aitomistic.xyz with free registration!
Try it at aitomistic.xyz with free registration!
July 5, 2025 at 7:06 AM
It is astonishing how #AI has advanced #compchem simulations! Now you can chat with our AI assistant, Aitomia, and ask it to calculate, e.g., the IR spectrum of a molecule, which it will execute in seconds with state-of-the-art #ML models.
Try it at aitomistic.xyz with free registration!
Try it at aitomistic.xyz with free registration!