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User- and developer-friendly: intuitive APIs; extensive documentation; well-tested and modular code that’s easy to modify.
HORTON 2
Helpful Open-source Research TOol for N-electron systems library facilitating the development and exploration of new quantum chemistry methods.
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ChemTools
Python library for post-processing and interpreting the results of quantum chemistry calculations in terms of chemical language.
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HORTON 3
HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis) providing a flexible architecture for quantum chemistry.
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Python library for reading, writing, and converting computational chemistry file formats and generating input files.
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Python library for numerical (molecular) integration, interpolation, and differentiation.
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Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
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High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
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Python library for atoms-in-molecules density partitioning.
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Python library for optimizing molecular structures and determining chemical reaction pathways.
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Flexible (parametrized) configuration interaction methods.
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Geminal and “fanCI” wavefunction methods.
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Python library for generating 1- and 2-electron integrals for model Hamiltonians.
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Fit a convex sum of positive basis functions to any probability distribution.
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Python library for finding the optimal transformation that makes two matrices as close as possible to each other.
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Python library of algorithms for selecting diverse subsets of data for machine-learning.
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Python library for extended periodic table of neutral & charged atomic species.
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