atomate2 is a library of computational materials science workflows
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Updated
Jun 10, 2024 - Python
atomate2 is a library of computational materials science workflows
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
A Python library for electronic structure pre/post-processing
Visualise magnetic structure /Spin vectors from ELK calculations
Package for the calculating electric fields and ESP in molecular systems.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Mirror of the mala repository. Please do not post issues or pull requests here. Use https://github.com/mala-project/mala instead.
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
scalable molecular simulation
pyiron - an integrated development environment (IDE) for computational materials science.
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
🦋 n-point iDFT calculator app (DFT, IDFT, FFT)
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.
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Defect structure-searching employing chemically-guided bond distortions
Extensible ND image laboratory
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