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Questions tagged [interatomic-potentials]

Questions related to the various types of interatomic potentials that are used in materials modeling.

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15 votes
6 answers
4k views

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 ...
John T's user avatar
  • 666
9 votes
0 answers
111 views

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 ...
uhoh's user avatar
  • 2,054
18 votes
2 answers
2k views

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 ...
B. Kelly's user avatar
  • 4,386
16 votes
2 answers
1k views

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 ...
Pranav kumar's user avatar
  • 4,306
12 votes
6 answers
3k views

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 ...
John T's user avatar
  • 666
9 votes
1 answer
1k views

If total energies differ across different software, how do I decide which software to use?

I posted a question previously about why I got different total energy values when I ran a DFT calculation with quantum espresso compared to VASP (link to the question). From what I understood from the ...
Yonatan Kurniawan's user avatar
7 votes
4 answers
2k views

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
deee's user avatar
  • 129
37 votes
2 answers
990 views

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? ...
exsonic01's user avatar
  • 903
9 votes
4 answers
4k views

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 ...
John T's user avatar
  • 666
4 votes
0 answers
68 views

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 ...
xlr's user avatar
  • 71
3 votes
0 answers
89 views

Lost atoms in a lammps simulation

I am simulating the thermal conductance along the z axis for bilayer graphene sandwiched by Al2O3 system. This is my input setting. ...
Kieran's user avatar
  • 773