Greg

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gergelyjuhasz.com
Japan

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26

Is there a database where we can find previously determined geometries of materials?

Apr 29, 2020

24

What is a good programming language for matter modeling?

May 5, 2020

17

Machine learning interatomic potentials for molecular dynamic simulations: are they good?

May 18, 2020

14

Are there any online course/video lectures available on Density functional theory?

May 1, 2020

14

How to start a Machine Learning project for chemical properties prediction?

Feb 16, 2022

Questions

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27

Is there a "gold standard" method in materials modeling for obtaining ground state energy?

May 1, 2020

17

Computational tools for automatic creation of surface slab models of complex systems

May 1, 2020

11

Using "soft" constraints / bias in geometry optimization?

Mar 5, 2021

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python

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ab-initio-calculations

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machine-learning

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molecular-dynamics

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+10

Machine learning interatomic potentials for molecular dynamic simulations: are they good?

+20

What is a good programming language for matter modeling?

+10

Is there a "gold standard" method in materials modeling for obtaining ground state energy?

+10

Can AMBER be used for a molecular dynamics simulation of a Diels-Alder reaction?

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