FAIR data enabling new horizons for materials research

Roadmap on Machine Learning in Electronic Structure

(2022) Heather Kulik et al.   Electronic Structure

OPTIMADE, an API for exchanging materials data

(2021) Casper W. Andersen et al.   Scientific Data

Design of Metal-Organic Framework Templated Materials Using High-Throughput Computational Screening

(2020) Momin Ahmad et al.   MOLECULES

Towards Experimental Handbooks in Catalysis

(2020) Annette Trunschke et al.   TOPICS IN CATALYSIS

Materials Cloud, a platform for open computational science

(2020) Leopold Talirz et al.   Scientific Data

Computational compound screening of biomolecules and soft materials by molecular simulations

(2020) Tristan Bereau   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation

(2019) Andrew S. Rosen et al.   ACS Catalysis

Recent advances in machine learning towards multiscale soft materials design

(2019) Nicholas E Jackson et al.   Current Opinion in Chemical Engineering

Materials Research in the Information Age

(2019) Oliver Kraft et al.   ADVANCED MATERIALS

A de novo strategy for predictive crystal engineering to tune excitonic coupling

(2019) Ritesh Haldar et al.   Nature Communications

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

(2019) Lauri Himanen et al.   Advanced Science

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

(2019) Yongchul G. Chung et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Self-diffusion barriers: possible descriptors for dendrite growth in batteries?

(2018) Markus Jäckle et al.   Energy & Environmental Science

Data-centric science for materials innovation

(2018) Isao Tanaka et al.   MRS BULLETIN

Computational materials: Open data settled in materials theory

(2017) Claudia Draxl et al.   NATURE

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

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

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

The FAIR Guiding Principles for scientific data management and stewardship

(2016) Mark D. Wilkinson et al.   Scientific Data

A general-purpose machine learning framework for predicting properties of inorganic materials

(2016) Logan Ward et al.   npj Computational Materials

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Multicomponent and High Entropy Alloys

(2014) Brian Cantor   Entropy

The Stuff of Dreams

(2013) Gerbrand Ceder et al.   SCIENTIFIC AMERICAN