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Atooms models

pypi version license Binder pipeline coverage report

A database of interaction models for classical molecular dynamics and Monte Carlo simulations.

Quick start

Show all the available models

from atooms import models

Pretty print the full database

from pprint import pprint

Select the Lennard-Jones one-component system and inspect the parameters

model = models.database["lennard_jones"]

Look for a fluid Lennard-Jones sample and get a local copy

for sample in model["samples"]:
    if sample["state"] == 'fluid':
        local_file = models.copy(sample)	    

The local_file can then be used to start a simulation or further analysis using atooms packages.


Clone the code repository and install from source

git clone
cd sample
make install

Install atooms-models with pip

pip install atooms-models


Contributions to the project are welcome. If you wish to contribute, check out these guidelines.


Daniele Coslovich:

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