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Search results for chemistry density functional theory
chemistry
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density-functional-theory
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12 search results found
Nwchem
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442
NWChem: Open Source High-Performance Computational Chemistry
Quick
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118
QUICK: A GPU-enabled ab intio quantum chemistry software package
Py_xdh
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45
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
Aarontools.py
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33
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Dft_pib_code
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26
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Mrchem
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24
MultiResolution Chemistry
Autoforce
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23
Sparse Gaussian Process Potentials
Ezreson
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21
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
Pytopomat
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15
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Apdft
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13
APDFT calculates quantumchemical results for many molecules at once.
Proteindf
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12
Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein
Pumml
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11
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
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