Introduction
This package contains helper functions for constructing and working with machine-learning interatomic potentials.
Installation
pip install git+https://gitlab.com/mhodapp/mlippykit.git
Description
A short description of the contents of each folder is given below:
main folder- contains some configuration sampling algorithms for constructing training sets for random alloys that have been developed in Hodapp & Shapeev (2021)ase_calculators- wrappers for ASE calculatorsconfigurations- functionalities for constructing bulk configurations and configurations with defectsmlip_utils- some convenience functions for using MLIP-2 and MLIP-4 functionalities through Pythonproperties- functions for computing properties like lattice constants, elastic constants, or defect energies
1 maintainer
Metadata
1 maintainer
Release files for mlippykit 0.0.2
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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| mlippykit-0.0.2.tar.gz | 54.3 kB | Without provenance | Details for mlippykit-0.0.2.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| mlippykit-0.0.2-py3-none-any.whl | Python 3 | none | any | Details for mlippykit-0.0.2-py3-none-any.whl |
Total release size: 93.9 kB
Release files / mlippykit-0.0.2.tar.gz
| Download URL | mlippykit-0.0.2.tar.gz |
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Release files / mlippykit-0.0.2-py3-none-any.whl
| Download URL | mlippykit-0.0.2-py3-none-any.whl |
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| Size | 39.6 kB |
| Tags | Python 3 |
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