atomate2 is a library of computational materials science workflows
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Dec 15, 2025 - Python
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dft
Here are 191 public repositories matching this topic...
About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary
ai dft tensorflow scikit-learn pytorch vasp quantum-computing lammps materials-informatics atomistic-simulations md mgi
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Aug 25, 2025 - Python
A Python library for electronic structure pre/post-processing
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Nov 23, 2025 - Python
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
python workflow database dft chemistry hpc quantum-mechanics quantum-chemistry high-throughput computational-materials-science
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Dec 16, 2025 - Python
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
gulp dft geometry physics vasp density-functional-theory tight-binding graphene solid-state-physics condensed-matter negf siesta wannier90 solid-state transiesta tbtrans bigdft
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Dec 15, 2025 - Python
Deep neural networks for density functional theory Hamiltonian.
dft julia physics pytorch density-functional-theory hamiltonian first-principles-calculations ab-initio-simulations equivariant-network deeph
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Oct 7, 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.
dft vasp computational-chemistry defects ab-initio semiconductors doping pymatgen defect-formation-energy point-defects computational-materials-science fermi-level defect-thermodynamics defect-levels transition-levels shakenbreak defect-calculation
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Dec 4, 2025 - Python
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
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Nov 4, 2025 - Python
a python package for computing magnetic interaction parameters
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Nov 25, 2025 - Python
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
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Sep 17, 2025 - Python
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
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Dec 17, 2025 - Python
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
benchmark machine-learning dft density-functional-theory dataset quantum-chemistry molecular-modeling
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Mar 20, 2025 - Python
Defect structure-searching employing chemically-guided bond distortions
science materials dft python3 vasp computational-chemistry ab-initio materials-informatics semiconductors symmetry-breaking distortions materials-design pymatgen point-defects structure-searching
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Dec 3, 2025 - Python
Generalized Scientific Compute on BIttensor
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Sep 29, 2025 - Python
Multi-NILM: Multi Label Non Intrusive Load Monitoring
time-series dft sax boss nilm energy-disaggregation multi-label sfa blind-source-separation weasel paa time-series-representations non-intrusive-load-monitoring multi-nilm signal2vec multi-label-nilm time-series-embedding 1d-sax
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May 21, 2020 - Python
Simulates pruned DFT spread FBMC and compares the performance to OFDM, SC-FDMA and conventional FBMC. The included classes (QAM, DoublySelectiveChannel, OFDM, FBMC) can be reused in other projects.
python dft signal-processing ber multipath ofdm wireless-communication power-spectral-density modulation time-varying fbmc sc-fdma oqam filter-bank-multicarrier
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Jul 2, 2018 - Python
Python tool to manipulate Gaussian cube files
python dft density-functional-theory gaussian cube cp2k atomistic-simulations electronic-structure cube-files
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Jul 6, 2023 - Python
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