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Top 5 ab-initio open source projects

A plugin to AiiDA for running simulations with VASP

✭ 32

python Propeller Spin shell vasp aiida materials-science ab-initio aiida-vasp

Python framework for generating and validating pseudo potentials

✭ 32

HTML Jupyter Notebook python Gnuplot Roff javascript dft ab-initio paw pseudopotentials oncvpsp

RosettaDesign using PyRosetta

✭ 19

python pdb backbone ab-initio protein-design pyrosetta

Materials informatics framework for ab initio data repositories

✭ 19

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

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

✭ 41

python Jupyter Notebook machine-learning topology neural-network hpc pdb protein-structure dataset ab-initio amino-acids denovo protein-design rmsd denovo-design

1-5 of 5 ab-initio projects