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11 search results found

Dftk.jl ⭐ 382

Density-functional toolkit

Open-source library for analyzing the results produced by ABINIT

Thermo_pw ⭐ 47

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

A software for automating materials science computations

Pytopomat ⭐ 15

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

Oncvpseudopack ⭐ 15

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

Pseudopotentialio.jl ⭐ 6

Support for reading and using pseudopotentials in Julia

Aiida Jutools ⭐ 5

Tools for simplifying daily work with the AiiDA workflow engine

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