pymatgen
Here are 18 public repositories matching this topic...
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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Sep 6, 2024 - Python
Defect structure-searching employing chemically-guided bond distortions
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Aug 23, 2024 - Python
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
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Sep 19, 2023 - Python
Helpers for working with pymatgen structure graphs.
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Aug 26, 2024 - Python
Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites
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Jun 17, 2022 - Python
A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.
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Nov 22, 2021 - Python
Makes a horizontal bar plot showing the stability range of each phase in an open chemical system as a function chemical potential, temperature or voltage.
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Jan 3, 2020 - Python
Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)
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Sep 2, 2024 - Python
Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.
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Jul 5, 2022 - Python
calculates a temperature estimate corresponding to the chemical potential supplied by the user
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Oct 27, 2020 - Python
Creating slabs from defined surface of any element and adding adsorbates by using Pymatgen. Output file is in the format for LAMMPS data file.
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Nov 16, 2022 - Python
Machine Learning Research Project, generate various models and compare them, predict various materials. Focus on Hydrgeon Evolution Reaction Catalysts.
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Jun 24, 2023 - Python
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
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May 1, 2024 - Python
Automate everything with python
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Jan 28, 2024 - Python
A CLI to download the cif files from the Materials Project Database using a query.
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Aug 29, 2021 - Python
Automatic Generation of Quantum ESPRESSO Input Files
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Feb 15, 2023 - Python
Paper with code for screening ion and electron insulators (IEIs).
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Apr 22, 2022 - Python
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