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Search results for computational materials science
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18 search results found
Best Of Atomistic Machine Learning
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203
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Chgnet
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163
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Quacc
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150
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Quantum Mobile
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77
A Virtual Machine for computational materials science
Doped
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65
doped is a python package for setting up, parsing and analysing ab-initio defect calculations.
Quantum Mechanics
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56
A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
Lobsterpy
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51
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
Thermoparser
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31
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Easyunfold
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26
Band structure unfolding made easy!
Masci Tools
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17
Post-processing toolkit for electronic structure calculations
Aiida Kkr
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13
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
Advanced_jobflow_tutorial
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13
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
Pysipfenn
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10
Python toolset for structure-informed prediction of materials properties with (1) effortless extensibility and (2) optimizations for ordered and dilute atomic configurations.
Seamm
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10
The core of the SEAMM environment and graphical interface.
Fleur
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7
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Structuregraph Helpers
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7
Helpers for working with pymatgen structure graphs.
Pyscal_rdf
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5
pyscal_rdf is a python tool for ontology-based creation, manipulation, and quering of structures. pyscal_rdf uses the Computational Material Sample Ontology (CMSO).
Aiida Jutools
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5
Tools for simplifying daily work with the AiiDA workflow engine
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1-18 of 18 search results
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