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 crystallography 5 ab-initio 5 computational-chemistry 5 material-design 5 trail-path 4 probability-of-improvement 4 predictive-entropy-search 4 opportunity-cost 4 upper-confidence-bound 4 computational-materials-science 4 dft 4 VASP 4 vasp 4 margin-sampling 4 least-confidence 4 knowledge-gradient 4 expected-improvement 4 entropy-based-approach 4 simulation-modeling 4 bayesian-global-optimization 4 augmented-expected-improvement 4 adaptive-learning 4 active-learning 4 digital-transformation 4 materials-discovery 3 band-structure 3 crystal 3 high-throughput 3 materials-screening 3 pymatgen 3 physics 3 deep-learning 3 informatics 3 bgolearn 3 mlmd 3 lammps 3 data-science 3 molecular-dynamics 3 pytorch 3 crystal-structure 2 visualization 2 DFT 2 python3 2 adaptive-design 2 bayesian-optimization 2 polymer 2 fitting 2 molecular-dynamics-simulation 2 simulation 2 diagrams 2 predict-materials-properties 2 materials-project 2 phase 2 high-throughput-computing 2 structure 2 materials-discoveries 2 catalyst 2 arpes 2 photoemission 2 high-performance-computing 2 plots 2 electronic-structure 2 first-principles 2 matplotlib 2 graph 2 ABINIT 2 learning 2 exabyte-io 2 physical 1 structures 1 properties 1 SMILES 1 positive-unlabeled-learning 1 PAULING 1 FILE 1 Molecular Dynamics 1 synthesis 1 Polymer 1 MPDS 1 platform 1 API 1 LAMMPS 1 materials-platform 1 mpds-api 1 mpds-platform 1 phase-diagram 1 database 1 crabnet 1 simulations 1 quantum-espresso 1 ternarydiagram 1