Projects

Updated 10 months ago

Express • Rank 7.5 • Science 77%

Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community

abinitio-simulations geophysics julia-package materials-science physics quantum-espresso workflows

Updated 10 months ago

QuantumESPRESSOBase • Rank 6.2 • Science 77%

Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.

ab-initio-simulations julia-package materials-science physics quantum-espresso

Updated 10 months ago

expresscommands.jl • Rank 1.6 • Science 67%

The command-line interface of Express.jl

ab-initio-simulations cli command-line-tool julia-package quantum-espresso workflows

Updated 10 months ago

elphmod • Rank 9.1 • Science 49%

Python modules for electron–phonon models

electron-phonon epw quantum-espresso wannier90

Updated 10 months ago

https://github.com/aiidateam/aiida-quantumespresso • Rank 9.0 • Science 36%

The official AiiDA plugin for Quantum ESPRESSO

aiida quantum-espresso

Updated 10 months ago

https://github.com/tilde-lab/tilde • Rank 8.5 • Science 10%

Materials informatics framework for ab initio data repositories

ab-initio crystal-structure crystallography materials materials-informatics materials-science quantum-espresso vasp

Updated 10 months ago

https://github.com/mineralscloud/quantumespresso.jl • Rank 2.7 • Science 13%

This package could handle the interaction with Quantum ESPRESSO software

abinitio-simulations condensed-matter-physics julia-package materials-science quantum-espresso wrapper-library

Updated 10 months ago

https://github.com/mineralscloud/quantumespressoexpress.jl • Rank 2.5 • Science 13%

A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO

ab-initio julia-package materials-science plugin quantum-espresso solid-state-physics workflows

Updated 10 months ago

atomistics • Science 44%

Interfaces for atomistic simulation codes and workflows

abinit ase gpaw lammps materials-science quantum-espresso siesta

Updated 10 months ago

https://github.com/pierrehirel/atomsk • Science 36%

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

ab-initio atomeye atomic-design atomistic-simulations cheminformatics cif crystal-builder dislocation file-conversion gulp lammps materials-science open-source ovito physics-simulation polycrystal quantum-espresso science siesta vasp

Updated 10 months ago

koopmans • Science 26%

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

electronic-structure koopmans-functionals quantum-espresso

ecosyste.ms

Data

Tools

Indexes

Applications

Experiments

Open Source Science

Express • Rank 7.5 • Science 77%

QuantumESPRESSOBase • Rank 6.2 • Science 77%

expresscommands.jl • Rank 1.6 • Science 67%

elphmod • Rank 9.1 • Science 49%

https://github.com/aiidateam/aiida-quantumespresso • Rank 9.0 • Science 36%

https://github.com/tilde-lab/tilde • Rank 8.5 • Science 10%

https://github.com/mineralscloud/quantumespresso.jl • Rank 2.7 • Science 13%

https://github.com/mineralscloud/quantumespressoexpress.jl • Rank 2.5 • Science 13%

atomistics • Science 44%

https://github.com/pierrehirel/atomsk • Science 36%

koopmans • Science 26%