Questions tagged [interatomic-potentials]
Questions related to the various types of interatomic potentials that are used in materials modeling.
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How do I simulate the interaction between two atoms?
I want to build a rough atom interaction simulator, where pushes two (or more) atoms toward each other and they should behave physically correctly: attract, bond or repel with some force. So that is ...
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DIY molecular dynamics for Xenes on crystal surfaces; where can I get applicable open-source force field parameters that I can use in my scripts?
The linked question(s) below describes a DIY project to simulate how Xenes (honeycomb nets of atoms like graphehe) behave on single crystal surfaces. Behaviors include rotation, strain, and heigh ...
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What is the cutting edge for open-source Force-Field generation?
The adoption of atom-typing allowed for the creation of incredibly widely used force-fields (FF) such as GROMOS/AMBER/OPLS and many more. Because of the assumptions ...
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How may I create an interatomic potential using DFT?
What are the basic steps and methodologies used in creating inter-atomic potential (specially EAM, MEAM potentials) for metals ...
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How may I calculate the bond length between two atoms?
I have been looking into Lennard-Jones Potential and Morse potential. And what the formulas do is to calculate a potential and the 'well depth' and 'distance at which the intermolecular potential ...
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What are some open-source codes that can generate potentials?
can anyone give me some list recommendations of software or open source that can generate potential
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Machine learning interatomic potentials for molecular dynamic simulations: are they good?
I know the general question of machine learning in computational chemistry has been already raised here: What is the current status of machine learning applied to materials or molecular systems?
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How to create a lookup table of ϵ and σ values for Lennard-Jones Potentials?
So in my last question How may I calculate the bond length between two atoms? I mentioned that I want to use Lennard-Jones Potential to simulate atom/molecule interaction for my sandbox-game-like ...
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Explicit calculation of Poisson's ratio using energies from a potential energy surface [closed]
I would like to calculate the above quantities for a given unit cell (or supercell) with arbitrary symmetry. Specifically, I am trying to use a machine-learned interatomic potential (MLIP), and since ...
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