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0.10.1
PyPIaimmd
aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sampleand understand rare transition events.
All keywords (25)
Published13 Jul 2026
Direct dependencies21
Transitive dependenciesNot calculated
README
Version 0.10.1 documentationaimmd
aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sample and understand rare transition events.
If you use aimmd in published work please cite:
- H. Jung, R. Covino, A. Arjun, C. Leitold, C. Dellago, P.G. Bolhuis and G. Hummer. Machine-guided path sampling to discover mechanisms of molecular self-organization. Nature Computational Science 3, 334–345 (2023). doi:10.1038/s43588-023-00428-z
Installation
Installing aimmd from PyPi is as easy as:
pip install aimmd
For more see the documentation.
Documentation and Code Examples
Please see the documentation for more information on aimmd and/or the jupyter notebooks in the examples folder for code examples.
Contributing
All contributions are appreciated! Please refer to the documentation for information.
This README.md is printed from 100% recycled electrons.
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Declared dependencies 23
Native requirements21 direct targetsNot calculated transitive count
| Package / target | Requirement | Relationship |
|---|---|---|
numpyEnvironment{
"extras": "",
"marker": null,
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | numpy>=1.17 | runtime |
cythonEnvironment{
"extras": "",
"marker": null,
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | cython | runtime |
openpathsamplingEnvironment{
"extras": "",
"marker": null,
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | openpathsampling>=1.6.1 | runtime |
mdtrajEnvironment{
"extras": "",
"marker": null,
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | mdtraj>=1.11 | runtime |
networkxEnvironment{
"extras": "",
"marker": null,
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | networkx | runtime |
h5pyEnvironment{
"extras": "",
"marker": null,
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | h5py>=3 | runtime |
asyncmdEnvironment{
"extras": "",
"marker": null,
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | asyncmd>=0.4.1 | runtime |
tqdmEnvironment{
"extras": "",
"marker": null,
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | tqdm>=4.62.0 | runtime |
sphinxEnvironment{
"extras": "",
"marker": "extra == \"docs\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | sphinx; extra == "docs" | runtime |
myst-nbEnvironment{
"extras": "",
"marker": "extra == \"docs\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | myst-nb; extra == "docs" | runtime |
sphinx-book-themeEnvironment{
"extras": "",
"marker": "extra == \"docs\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | sphinx-book-theme; extra == "docs" | runtime |
pytestEnvironment{
"extras": "",
"marker": "extra == \"tests\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | pytest; extra == "tests" | runtime |
pytest-asyncioEnvironment{
"extras": "",
"marker": "extra == \"tests\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | pytest-asyncio; extra == "tests" | runtime |
aimmdEnvironment{
"extras": "tests",
"marker": "extra == \"tests-all\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | aimmd[tests]; extra == "tests-all" | runtime |
coverageEnvironment{
"extras": "",
"marker": "extra == \"tests-all\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | coverage; extra == "tests-all" | runtime |
pytest-covEnvironment{
"extras": "",
"marker": "extra == \"tests-all\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | pytest-cov; extra == "tests-all" | runtime |
jupyterlabEnvironment{
"extras": "",
"marker": "extra == \"examples\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | jupyterlab; extra == "examples" | runtime |
ipywidgetsEnvironment{
"extras": "",
"marker": "extra == \"examples\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | ipywidgets; extra == "examples" | runtime |
tqdmEnvironment{
"extras": "",
"marker": "extra == \"examples\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | tqdm; extra == "examples" | runtime |
poochEnvironment{
"extras": "",
"marker": "extra == \"examples\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | pooch; extra == "examples" | runtime |
mdanalysisEnvironment{
"extras": "",
"marker": "extra == \"examples\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | mdanalysis; extra == "examples" | runtime |
aimmdEnvironment{
"extras": "docs,examples,tests-all",
"marker": "extra == \"dev\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | aimmd[docs,examples,tests-all]; extra == "dev" | runtime |
pylintEnvironment{
"extras": "",
"marker": "extra == \"dev\"",
"requires_python": ">=3.10",
"evaluation": "NOT_EVALUATED"
} | pylint; extra == "dev" | runtime |
Distribution files
1 collectedaimmd-0.10.1.tar.gz
Source filesdist · 262.42 KB · Python source
Repository
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package_version:01e47578fd61daa6a41fa4575f994dae0ccb9b4dd5a4d970dea38078629bb33f