January 01, 2025 article Open access A python workflow definition for computational materials design Digital Discovery DOI: 10.1039/d5dd00231a Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 3 stored of 10 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Supporting AI Readiness Through Digital Workflows in Materials Science 2026 Advanced Engineering Materials article Decision Sciences Scientific Computing and Data Management Open access 1 citations A Lightweight Procedural Layer for Hybrid Experimental–Computational Workflows in Materials Science 2026 Advanced Engineering Materials article Decision Sciences Scientific Computing and Data Management Open access 1 citations Towards sustainable exploration of chemical spaces with machine learning 2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access 0 citations 3 results References 4 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Atomate2: modular workflows for materials science 2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access 43 citations Ten quick tips for building FAIR workflows 2023 PLoS Computational Biology article Decision Sciences Scientific Computing and Data Management Open access 42 citations Common workflows for computing material properties using different quantum engines 2021 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access 40 citations Advancing Digital Transformation in Material Science: The Role of Workflows Within the MaterialDigital Initiative 2025 Advanced Engineering Materials article Decision Sciences Scientific Computing and Data Management Open access 18 citations 4 results