OpenCalphad is an open-source software used for calculating phase diagrams and thermodynamic properties of mat…read more
List of DB/tools
OpenFOAM
OpenFOAM (Open Field Operation and Manipulation) is an open-source computational fluid dynamics (CFD) software…read more
OPTIMADE
OPTIMADE is an API for accessing and interoperating with materials databases, allowing access to data through …read more
Optuna
Optuna is a Python library designed to efficiently optimize hyperparameters. In data-driven science, such opti…read more
PANDAT
PANDAT is a software tool used in the fields of materials science and engineering, specializing in the calcula…read more
PHYSBO
PHYSBO is a Python library for fast and scalable Bayesian optimization. It is useful for finding combinations …read more
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