Ecosyste.ms: Packages

materials-science 36 materials 21 python 19 machine-learning 17 materials-design 11 density-functional-theory 10 materials-genome 8 chemistry 7 science 7 computational-chemistry 5 material-design 5 ab-initio 5 crystallography 5 augmented-expected-improvement 4 vasp 4 bayesian-global-optimization 4 computational-materials-science 4 VASP 4 adaptive-learning 4 dft 4 active-learning 4 digital-transformation 4 simulation-modeling 4 margin-sampling 4 opportunity-cost 4 least-confidence 4 knowledge-gradient 4 expected-improvement 4 entropy-based-approach 4 predictive-entropy-search 4 probability-of-improvement 4 trail-path 4 upper-confidence-bound 4 crystal 3 pymatgen 3 high-throughput 3 physics 3 data-science 3 band-structure 3 deep-learning 3 molecular-dynamics 3 materials-screening 3 pytorch 3 materials-discovery 3 bgolearn 3 lammps 3 informatics 3 mlmd 3 crystal-structure 2 graph 2 arpes 2 high-performance-computing 2 photoemission 2 learning 2 catalyst 2 matplotlib 2 exabyte-io 2 diagrams 2 python3 2 polymer 2 molecular-dynamics-simulation 2 predict-materials-properties 2 materials-project 2 materials-discoveries 2 plots 2 fitting 2 visualization 2 simulation 2 electronic-structure 2 high-throughput-computing 2 bayesian-optimization 2 adaptive-design 2 structure 2 DFT 2 ABINIT 2 phase 2 first-principles 2 data-driven-design 1 molecular dynamics 1 modeling 1 polymer informatics 1 genetic-algorithm 1 evolutionary-algorithms 1 alloys 1 structure-graph 1 Machine Learning 1 polymer-informatics 1 polymer-simulation 1 psi4 1 rdkit 1 xml-files 1 element-recognition 1 machine 1 rational-design 1 molecular-simulation 1 coarse-grained-model 1 database 1 synthesis 1 self-attention 1 positive-unlabeled-learning 1