dft 10 workflow 9 automated 8 python 5 computational-materials-science 5 materials-science 4 analysis 4 high-throughput-computing 3 genome 3 judft 3 sequencing 3 atomistic 3 band-structure 3 defects 3 vasp 3 automation 3 forschungszentrum-juelich 3 science 3 data-analysis 3 chemistry 3 ab-initio 3 materials 3 density-functional-theory 3 all-electron 3 deep-learning 3 electronic-structure 3 bioinformatics 3 aiida 3 materials-informatics 3 DFT 2 assay 2 full-potential 2 molecular-simulation 2 magnetism 2 python3 2 quantification 2 workflows 2 atomistic-simulations 2 condensed-matter-physics 2 utility 2 nanopore 2 database 2 correction 2 material science 2 machine-learning 2 porous-materials 2 simulation 2 mlips 1 RT-DC 1 deformability 1 cytometry 1 cell-mechanics 1 zellmechanik 1 cell-analysis 1 pytorch 1 reinforcement-learning 1 RNA-seq 1 small 1 unique 1 molecular 1 identifier 1 UMI 1 PCR 1 duplicates 1 cycle 1 starting 1 material 1 depth 1 deep 1 transcriptome 1 umitools 1 RNA 1 high-throughput-sequencing 1 rna-seq 1 small-rna 1 umi 1 unique-molecular-identifier 1 mlpotential 1 atomistic-machine-learning 1 atomistic-modelling 1 machine-learned-interatomic-potentials 1 ml-potentials 1 interatomic-potentials 1 optimization-algorithms 1 molecular-size 1 molecules 1 rdkit 1 atoms 1 structure 1 crystal 1 symmetry 1 classification 1 cage 1 molecular-modeling 1 fleur 1 inpgen 1 flapw 1 juelich 1 kohn-sham 1 plane-wave 1