ab-initio

python simulation ide molecular-dynamics vasp hdf5 lammps development-environment ab-initio ase pyiron

fortran density-functional-theory ab-initio abinit dfpt kohn-sham mbpt

data-science awesome materials chemistry crystallography awesome-list crystal-structure materials-science ab-initio materials-informatics materials-platform phase-diagram phase-diagrams atomistic-simulations materials-discoveries materials-design materials-genome materials-data computational-materials computational-materials-engineering

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

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

vasp aiida materials-science ab-initio aiida-vasp

dft ab-initio paw pseudopotentials oncvpsp

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

pdb backbone ab-initio protein-design pyrosetta

dft hpc physics elk vasp density-functional-theory ab-initio quantum-espresso wannier90 wien2k abinitio-simulations

computational-chemistry ab-initio q-chem molecular-physics

machine-learning vasp crystallography cif crystal-structure poscar materials-science ab-initio materials-informatics physical-properties random-forest-regressor mpds-api mpds-data mpds-platform

protein-data-bank protein-structure scaffold motif ab-initio receptor vaccine scaffold-protein covid-19 sars-cov-2

vim vim-plugin quantum quantum-mechanics vasp quantum-chemistry ab-initio vim-syntax quantum-chemistry-programs

python3 scientific-computing phonon ab-initio thermodynamic-properties quasi-harmonic-approximation

dft ab-initio pseudopotentials oncvpsp

hpc proteins job-scheduler plotting score ab-initio rosetta pbs protein-folding rosetta-abinitio sari

molecular-dynamics ab-initio

material-design materials dft vasp materials-science ab-initio materials-informatics xml-files

molecular-dynamics vasp ab-initio aimd

python elasticity scientific-computing phonon scientific solid-state-physics ab-initio high-pressure

first-principles electronic vasp transport boltzmann charge ab-initio lorenz resistivity pythtb seebeck

quantum-mechanics computational-chemistry ab-initio spectroscopy rovibrational-states

materials-science ab-initio materials-informatics

materials-science ab-initio materials-informatics mpds-platform

dft python3 quantum-chemistry orca ab-initio

command-line simulation utils physics vasp ab-initio

machine-learning molecular-dynamics ab-initio

dimensionality-reduction tomography cryo-em ab-initio compressive-sensing k-means-clustering