Top Tweets for #mlatom

Aitomistic @aitomistic

about 1 year ago

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 ( https://t.co/H9XKxoJp5j ) Detailed tutorial: https://t.co/XQdLU7NjwB Paper on AIQM2: https://t.co/NhFzsPbwPI

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Pavlo Dral @PavloDral

about 1 year ago

It is always nice to see creative ways the users apply our methods and software (UAIQM & #MLatom) to solve their #compchem problems: https://t.co/0xTlSHo21C You can use them online too at the @aitomistic Hub.

PavloDral's tweet photo. It is always nice to see creative ways the users apply our methods and software (UAIQM & #MLatom) to solve their #compchem problems:

https://t.co/0xTlSHo21C

You can use them online too at the @aitomistic
Hub. https://t.co/pcC5YuhMvh

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XACS @XACSprogram

about 2 years ago

#MLatom provides you not just with many lego-bricks (both ML #models and quantum chemical #methods ) but also with the powerful and intuitive tools to glue them together in arbitrarily complex #workflows! #compchem #modeltrains #MachineLearning https://t.co/CYIFrbOs81

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XACS @XACSprogram

about 2 years ago

Now available in MLatom 3.10! It is efficient and robust: often, you can do #Surface -hopping #dynamics from start to finish within a couple of days on a single #GPU ! You can check out the video for more information. #compchem #Active #learning #MLatom https://t.co/39eiQBCPZW

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XACS @XACSprogram

about 2 years ago

Data is cornerstone of MLatom as it is a data-driven package. To truly unlock the potential of MLatom, you need to master handling of data with its Python API. In our online tutorial, we give a primer into MLatom’s data. #Database #compchem #Python #MLatom https://t.co/FFqQgXqOlc

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XACS @XACSprogram

about 2 years ago

These ensembles combine predictions from multiple DFT functionals to yield higher accuracy than individual functionals have.The more functionals are in ensemble – the more accurate your calculations. #compchem #dft #MLatom https://t.co/AGItynCFIs

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XACS @XACSprogram

about 2 years ago

You can do single-point calculations, geometry optimization, and molecular dynamics with PBC as described in the online tutorial. #compchem #PBC #MD #MLP #MLatom #XACS https://t.co/qN09gNjWYG

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XACS @XACSprogram

about 2 years ago

Molecular Raman spectra can now be calculated online with MLatom on the XACS cloud computing platform* using a simple input file and you can find the frequencies and the corresponding intensities in the output file. #compchem #raman #MLatom #XACS https://t.co/nG8m52XNbM

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XACS @XACSprogram

about 2 years ago

The GICnet models are analytical representation of molecules and chemical reactions in four-dimensional spacetime! #compchem #MD #MLatom #XACS https://t.co/4T0MW5HQeb

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XACS @XACSprogram

about 2 years ago

We have integrated this protocol in MLatom to provide a user-friendly solution: it is now available in our new MLatom 3.7.0 release, which you can either get through pip install, find on GitHub, or use on the XACS cloud. #compchem #MLatom #XACS #AL https://t.co/whc72HSd2R

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XACS @XACSprogram

about 2 years ago

Supercharge your computational chemistry with the universal and updatable AI models #AI #compchem #MLatom You can watch the video https://t.co/SkNT8f6JBi or browse https://t.co/XDLWhRj1eA to learn more! UAIQM online tutorial: https://t.co/qQF213nZ4k

XACSprogram's tweet photo. Supercharge your computational chemistry with the universal and updatable AI models #AI #compchem #MLatom

You can watch the video https://t.co/SkNT8f6JBi or browse https://t.co/XDLWhRj1eA to learn more!

UAIQM online tutorial: https://t.co/qQF213nZ4k https://t.co/neWz67w3aL

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XACS @XACSprogram

about 2 years ago

Course “Modern computational chemistry and AI” by Pavlo O. Dral @PavloDral You can check out https://t.co/3x0LWOKT7D for more information (What you can learn from it and how to access it). #AI #compchem #MLatom

XACSprogram's tweet photo. Course “Modern computational chemistry and AI” by Pavlo O. Dral @PavloDral
You can check out https://t.co/3x0LWOKT7D for more information (What you can learn from it and how to access it). #AI #compchem #MLatom https://t.co/5P1GTD6WPE

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XACS @XACSprogram

over 2 years ago

Molecular IR spectra can now be calculated online with MLatom@XACS with DFT using a simple input file. You can find the frequencies and the corresponding intensities in the output file. #DFT #compchem #MLatom #XACS #IR https://t.co/r0NbFS1Bnq

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XACS @XACSprogram

over 2 years ago

DFT calculations online on XACS cloud! Want to run DFT calculations in an easy way? Search no more! #DFT #compchem #MLatom #XACS https://t.co/wDLulEBjLh

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XACS @XACSprogram

over 2 years ago

Easy-to-use universal AI models for modern computational chemistry #compchem #MLatom #XACS https://t.co/Daqc0wdz2w

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XACS @XACSprogram

over 2 years ago

We will hold online broadcast demonstrating new features on April 3, at 15:30 Beijing time/9:30 am CET on the XACS Youtube channel at https://t.co/7OO0CmL5BH. You will be able to ask questions in real time. #XACS #MLatom Check out https://t.co/z01kfsNwAp for more information.

XACSprogram's tweet photo. We will hold online broadcast demonstrating new features on April 3, at 15:30 Beijing time/9:30 am CET on the XACS Youtube channel at https://t.co/7OO0CmL5BH. You will be able to ask questions in real time. #XACS #MLatom

Check out https://t.co/z01kfsNwAp for more information. https://t.co/XJ7dA4Olb6

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XACS @XACSprogram

over 2 years ago

MLatom 3.2.0 is released! This is a major release with many new features, usability and performance improvements, and bug fixes. (See https://t.co/wrMnnUOM6H ) #XACS #MLatom You can also check out the video https://t.co/9Xn5N1OTef

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XACS @XACSprogram

over 2 years ago

This tutorial shows how to calculate vibrational spectra (infrared spectra and power spectra) from molecular dynamics trajectories. #XACS #MLatom You can check out the video and see https://t.co/mvkHi8MH4R for more information. https://t.co/8A7I1T4ZL0

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XACS @XACSprogram

over 2 years ago

XACS Research Highlights | AI-enhanced nonlinear time-resolved spectra assisted by MLatom@XACS The paper overview is given by Prof. Pavlo O. Dral @PavloDral (https://t.co/QvMHsl2Ivi). #XACS #MLatom See https://t.co/S5xP0YzLU4 for more information. https://t.co/tuvymWaNWQ

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XACS @XACSprogram

over 2 years ago

This tutorial shows how to run TS geometry optimizations and analysis (freq and IRC) with MLatom@XACS. We demonstrate on an example of Diels-Alder reaction how to use fast GFN2-xTB and AIQM1 methods providing reasonable TS geometries. #XACS #MLatom https://t.co/TqMtEPLk6z

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