Pinned Repositories
abiflows
High-throughput calculations with Abinit
atomate2-addon-template
A template for writing add-on namespace packages for atomate2
atomate2-lammps
An add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.
atomate2-turbomole
Workflows for Turbomole
jobflow-remote
jobflow-remote is a Python package to run jobflow workflows on remote resources.
matminer
Data mining for materials science
pymatgen-io-lammps
pysisso
Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.
qtoolkit
turbomoleio
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
Matgenix's Repositories
Matgenix/pysisso
Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.
Matgenix/turbomoleio
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
Matgenix/jobflow-remote
jobflow-remote is a Python package to run jobflow workflows on remote resources.
Matgenix/qtoolkit
Matgenix/atomate2-lammps
An add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.
Matgenix/pymatgen-io-lammps
Matgenix/atomate2-turbomole
Workflows for Turbomole
Matgenix/atomate2-addon-template
A template for writing add-on namespace packages for atomate2
Matgenix/matminer
Data mining for materials science
Matgenix/abiflows
High-throughput calculations with Abinit
Matgenix/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
Matgenix/atomate2
atomate2 is a library of computational materials science workflows
Matgenix/modnet
MODNet: a framework for machine learning materials properties
Matgenix/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
Matgenix/datalab
datalab is a place to store experimental data and the connections between them.