dft
Here are 157 public repositories matching this topic...
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
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May 28, 2024 - Python
Deep neural networks for density functional theory Hamiltonian.
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May 22, 2024 - Python
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
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Jun 4, 2024 - Python
A Python library for electronic structure pre/post-processing
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Apr 23, 2024 - Python
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
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Jun 4, 2024 - Python
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
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Jun 3, 2024 - Python
atomate2 is a library of computational materials science workflows
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Jun 3, 2024 - Python
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
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Jun 3, 2024 - Python
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
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Jun 3, 2024 - Python
Fast Fourier transform in MicroPython's inline ARM assembler.
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Dec 17, 2023 - Python
scalable molecular simulation
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Jun 4, 2024 - Python
Defect structure-searching employing chemically-guided bond distortions
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Jun 3, 2024 - Python
Multi-NILM: Multi Label Non Intrusive Load Monitoring
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May 21, 2020 - Python
a python package for computing magnetic interaction parameters
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May 26, 2024 - Python
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
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Mar 4, 2024 - Python
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
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Jul 17, 2023 - Python
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
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Sep 19, 2023 - Python
Python tool to manipulate Gaussian cube files
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Jul 6, 2023 - Python
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