ArticleThe journal of physical chemistry. A2025
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 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
3 citing papers in PubMed.
- Viewpoint on the WebMO First 25 Years Symposium at the Fall 2025 ACS Meeting.The journal of physical chemistry. A · 2026Article
- The Enduring Relevance of Semiempirical Quantum Mechanics.The journal of physical chemistry. A · 2025Review
- SEAMM: A Simulation Environment for Atomistic and Molecular Modeling.The journal of physical chemistry. A · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The simulation environment for atomistic and molecular modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations. The graphical interface reduces the entry barrier for the use of new simulation tools, facilitating the interoperability of a wide range of simulation tools available to solve complex scientific and engineering problems in computational molecular science. Workflows are represented graphically by user-friendly flowcharts, which are shareable and reproducible. When a flowchart is executed within the SEAMM environment, all results, as well as metadata describing the workflow and codes used, are saved in a datastore that can be viewed using a browser-based dashboard, which allows collaborators to view the results and use the flowcharts to extend the results. SEAMM is a powerful productivity and collaboration tool that enables interoperability between simulation codes and ensures reproducibility and transparency in scientific research. We illustrate the flexibility and productivity of SEAMM with three examples: a simple molecular dynamics calculation to provide an overview; exploring the rearrangement of methylisocyanide to acetonitrile using a wide range of quantum codes and force fields; and using SEAMM for industrial research on battery materials with simulations of the diffusivity and ionic conductivity of electrolytes and the density, thermal expansion, and thermal conductivity of cathode materials as a function of lithiation.
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.