ArticleDigital discovery2025
Atomate2: modular workflows for materials science.
Article in Digital discovery, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 13 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
13 citing papers in PubMed.
- Data-Driven Exploration and Insights Into Temperature-Dependent Phonons in Inorganic Materials.Small (Weinheim an der Bergstrasse, Germany) · 2026Article
- An exciting Approach to Theoretical Spectroscopy.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Review
- Predicting the Thermodynamic Limits of Metal-Organic Framework Metastability.Journal of the American Chemical Society · 2026Article
- Medium-Range Structural Order in Amorphous Arsenic.Journal of the American Chemical Society · 2026Article
- Open Molecular Crystals 2025 (OMC25) dataset and models.Scientific data · 2026Article
- Accelerated Discovery of Cost-Effective Photoabsorber Materials for Near-Infrared (λ = 1600 nm) Photodetector Applications.ACS materials Au · 2026Article
- Accelerated discovery of crystalline materials with record ultralow lattice thermal conductivity via a universal descriptor.Nature communications · 2025Article
- A python workflow definition for computational materials design.Digital discovery · 2025Article
- An Atomistic Study of Reactivity in Solid-State Electrolyte Interphase Formation for Li/LiThe journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Toward High-Voltage Cathodes for Zinc-Ion Batteries: Discovery Pipeline and Material Design Rules.Chemistry of materials : a publication of the American Chemical Society · 2025Article
- An automated framework for exploring and learning potential-energy surfaces.Nature communications · 2025Article
- SEAMM: A Simulation Environment for Atomistic and Molecular Modeling.The journal of physical chemistry. A · 2025Article
- Dataset of tensorial optical and transport properties of materials from the Wannier function method.Scientific data · 2025Article
Corrections and comments
- Erratum issued
Authors and funding
56 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of "universal" machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.