Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Current Understandings and Future Opportunities Related to the Structure Direction in Zeolite Synthesis.

ACS applied materials & interfaces·2026
Same author

Diffusion of Carbamazepine in Hydrophobic Zeolites: A Comparative Study Using Classical and Machine-Learned Potentials.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same author

Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites.

The journal of physical chemistry letters·2026
Same author

A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning.

The journal of physical chemistry letters·2025
Same author

A machine learning approach for dynamical modelling of Al distributions in zeolites <i>via</i><sup>23</sup>Na/<sup>27</sup>Al solid-state NMR.

Faraday discussions·2024
Same author

A reactive neural network framework for water-loaded acidic zeolites.

Nature communications·2024
Same journal

PES2MP: A Python Application for Automating Collisional Dynamics of Linear Rigid-Rotors.

Journal of computational chemistry·2026
Same journal

The Anionic States of Ubiquinone Characterized by Second-Order Approximate Coupled-Cluster Theory.

Journal of computational chemistry·2026
Same journal

Hydrogen Bond Energy Estimation in Large Molecular Clusters via the Method of Synergistic Cyclic Cooperativity: A Software Update H-BEE 2.0.

Journal of computational chemistry·2026
Same journal

The Intricate Mechanism of Nitric Oxide Synthase.

Journal of computational chemistry·2026
Same journal

A Molecular "Thermometer" for Measuring Effective Non-Local Exchange.

Journal of computational chemistry·2026
Same journal

Insights to Orientation Dependence of Molecular Conduction Modeled by High-Level Quantum Embedding.

Journal of computational chemistry·2026
See all related articles

Related Experiment Video

Updated: May 8, 2026

A Robust Single-Particle Cryo-Electron Microscopy (cryo-EM) Processing Workflow with cryoSPARC, RELION, and Scipion
13:43

A Robust Single-Particle Cryo-Electron Microscopy (cryo-EM) Processing Workflow with cryoSPARC, RELION, and Scipion

Published on: January 31, 2022

CRISP: Enhancing ASE Workflows With Advanced Molecular Simulation Post-Processing.

Indranil Saha1, Daniel Willimetz1, Lukáš Grajciar1

  • 1Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Prague, Czech Republic.

Journal of Computational Chemistry
|May 7, 2026
PubMed
Summary
This summary is machine-generated.

We developed CRISP, a new Python toolkit for molecular simulation post-processing. This open-source tool enhances data analysis and visualization, improving efficiency for researchers working with large datasets.

Keywords:
data analysismaterials sciencemolecular simulationpython

More Related Videos

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
07:11

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

Published on: March 22, 2019

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches
05:56

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches

Published on: October 13, 2022

Related Experiment Videos

Last Updated: May 8, 2026

A Robust Single-Particle Cryo-Electron Microscopy (cryo-EM) Processing Workflow with cryoSPARC, RELION, and Scipion
13:43

A Robust Single-Particle Cryo-Electron Microscopy (cryo-EM) Processing Workflow with cryoSPARC, RELION, and Scipion

Published on: January 31, 2022

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
07:11

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

Published on: March 22, 2019

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches
05:56

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches

Published on: October 13, 2022

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Data Science

Background:

  • Molecular simulations generate large datasets requiring efficient post-processing.
  • Existing tools often lack customization, interactivity, and efficiency for big data analysis.
  • There is a need for enhanced workflows in computational materials science.

Purpose of the Study:

  • To develop an open-source Python toolkit, CRISP, for comprehensive simulation post-processing.
  • To enhance the Atomic Simulation Environment (ASE) workflows with improved analysis and visualization.
  • To provide researchers with an efficient solution for handling large molecular simulation datasets.

Main Methods:

  • Developed CRISP, a modular and customizable Python toolkit.
  • Integrated static analysis methods and interactive 3D visualizations.
  • Implemented parallel processing for high-performance computing.

Main Results:

  • CRISP offers a versatile platform for detailed analysis and visualization.
  • Demonstrated effectiveness in analyzing statistical convergence in zeolite simulations.
  • Showcased utility in subsampling large datasets for machine learning and analyzing atomic cluster stability.

Conclusions:

  • CRISP bridges the gap between raw simulation data and actionable insights.
  • The toolkit significantly saves researchers' time in code development.
  • CRISP provides an efficient solution for molecular simulation post-processing challenges.