OPTIMADE, an API for exchanging materials data

Materials Cloud, a platform for open computational science

(2020) Leopold Talirz et al.   Scientific Data

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

(2020) Sebastiaan P. Huber et al.   Scientific Data

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

(2020) Martin Uhrin et al.   COMPUTATIONAL MATERIALS SCIENCE

Data‐Driven Materials Science: Status, Challenges, and Perspectives

(2019) Lauri Himanen et al.   Advanced Science

Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

(2019) D. Zagorac et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

MatCloud: A high-throughput computational infrastructure for integrated management of materials simulation, data and resources

(2018) Xiaoyu Yang et al.   COMPUTATIONAL MATERIALS SCIENCE

NOMAD: The FAIR concept for big data-driven materials science

(2018) Claudia Draxl et al.   MRS BULLETIN

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD

(2017) Andrius Merkys et al.   Journal of Cheminformatics

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

(2017) Luca M. Ghiringhelli et al.   npj Computational Materials

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Specification of the Crystallographic Information File format, version 2.0

(2016) Herbert J. Bernstein et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles

(2015) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

(2014) Richard H. Taylor et al.   COMPUTATIONAL MATERIALS SCIENCE

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

(2011) Saulius Gražulis et al.   NUCLEIC ACIDS RESEARCH

Crystallography Open Database – an open-access collection of crystal structures

(2009) Saulius Gražulis et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY