Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "ase" keyword
pwtools 1.2.3
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targete...5 versions - Latest release: over 2 years ago - 49 stars on GitHub
deepmd-kit 2.1.5
A deep learning package for many-body potential energy representation and molecular dynamics20 versions - Latest release: over 1 year ago - 1 dependent repositories - 1,071 stars on GitHub
ase-notebook 0.3.2
Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within th...3 versions - Latest release: about 4 years ago - 17 stars on GitHub
simple-dftd3 0.6.0 💰
reimplementation of the DFT-D3 program7 versions - Latest release: about 2 years ago - 3 dependent packages - 26 stars on GitHub
dftd4-python 3.4.0
Python interface for the generally applicable atomic-charge dependent London dispersion correction.5 versions - Latest release: about 2 years ago - 1 dependent repositories - 112 stars on GitHub
dftd4 3.4.0
This program implements the D4 London dispersion correction for molecular and 3D periodic systems.7 versions - Latest release: about 2 years ago - 2 dependent packages - 1 dependent repositories - 112 stars on GitHub
Related Keywords
computational-chemistry
4
quantum-chemistry
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qcschema
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pyscf
3
dispersion-correction
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lammps
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molecular-dynamics
2
python
2
deep-learning
1
deepmd
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ipi
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materials-science
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potential-energy
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rocm
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tensorflow
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jupyter-notebook
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notebook
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pymatgen-structures
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svg
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threejs
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visualisation
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cp2k
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cpmd
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kernel-regression
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kernel-ridge-regression
1
multivariate-regression
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parameter-sweep
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polynomial-regression
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postprocessing
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preprocessing
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quantum-espresso
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quasi-harmonic-approximation
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radial-basis-function
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radial-distribution-function
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radial-pair-correlation-function
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sqlite
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cpp
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cuda
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