python 51 machine-learning 46 materials-informatics 42 materials 40 chemistry 38 computational-chemistry 17 physics 17 science 15 crystallography 15 workflow 14 deep-learning 14 vasp 13 materials-design 13 dft 12 molecular-dynamics 11 density-functional-theory 10 matflow 10 spectroscopy 9 condensed-matter-physics 9 computational-workflow 9 data-analysis 9 lammps 8 interatomic-potentials 8 matflow-software 8 VASP 8 microscopy 8 data-visualization 7 machine learning 7 graph 7 materials-genome 7 simulation 7 pytorch 7 crystal-structure 6 force-fields 6 crystal 6 arpes 6 drug-discovery 6 data analysis 6 ab-initio 6 electron microscopy 5 material-design 5 pymatgen 5 python3 5 data-science 5 atomistic-simulations 5 analysis 5 quantum-chemistry 5 ase 5 solid-state-physics 4 upper-confidence-bound 4 photoemission 4 mlmd 4 life-science 4 materials science 4 visualization 4 biology 4 hyperspy 4 opportunity-cost 4 probability-of-improvement 4 knowledge-gradient 4 margin-sampling 4 trail-path 4 least-confidence 4 thermodynamics 4 deepchem 4 materials-discovery 4 predictive-entropy-search 4 materials-screening 4 informatics 4 simulation-modeling 4 digital-transformation 4 structure 4 physical-sciences 4 multi-dimensional 4 active-learning 4 adaptive-learning 4 TEM 4 STEM 4 tensorflow 4 learning 4 high-throughput 4 augmented-expected-improvement 4 aiida 4 bayesian-global-optimization 4 bgolearn 4 entropy-based-approach 4 expected-improvement 4 deep 3 modeling 3 scientific-computing 3 band 3 database 3 materials-characterization 3 benchmark 3 ai 3 first-principles 3 condensed-matter 3 computational-science 3 image-processing 3 matplotlib 3