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Search results for machine learning dft
dft
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machine-learning
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6 search results found
Nabladft
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117
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Mala
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56
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Neuralxc
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24
Implementation of a machine learned density functional
Libnxc
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6
A library for using machine-learned exchange-correlation functionals for density-functional theory
Mcse
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5
Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
Pymove
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5
Library and utilities for training volume estimation models with PyMoVE.
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