PHYSBO is a Python library for fast and scalable Bayesian optimization. It is useful for finding combinations …read more
List of DB/tools
PolyInfo
Polyinfo is a database that contains fundamental data related to the design of polymeric materials. It is prov…read more
Protein Data Bank (PDB)
The Protein Data Bank (PDB) is a database of 3D structural data and metadata for biological macromolecules (pr…read more
PubChem
PubChem is a free database that provides information on chemical substances, biological activities, and chemic…read more
PubChemQC
PubChemQC is a database specialized in the optimization of chemical structures, constructed based on quantum c…read more
pymatgen
Pymatgen is an open-source Python library for materials analysis, with connectivity to external data sources s…read more
PyTorch
PyTorch is an open-source machine learning library designed for deep learning research and development. It was…read more
RadonPy
RadonPy is a Python library for fully automated calculation for a comprehensive set of polymer properties, usi…read more
RDE
RDE is a system that records materials research data in Japan and stores data in a structured form in the clou…read more
RDKit
RDKit is an open-source library developed to support cheminformatics and molecular modeling. Implemented in C+…read more