Molekule is a comprehensive, open-source toolkit designed to streamline the process of preparing, visualizing, running, and post-processing Molecular Dynamics (MD) and Density Functional Theory (DFT) simulations. Developed by the lead director @Nort3x and driven by the community, Molekule aims to provide an integrated environment that empowers researchers and enthusiasts alike.
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Integrated Environment: Molekule offers an idiomatic, all-in-one platform that consolidates various tasks involved in MD and DFT simulations, enhancing productivity and workflow efficiency.
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Snapshots: Molekule automatically captures snapshots of each simulation, enabling easy tracking and reproducibility of results.
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Scalability: The toolkit is designed to be scalable, allowing users to seamlessly scale their simulations across different computing resources.
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Extensibility: Built with a clean, modular architecture, Molekule encourages extensibility and reusability, empowering users to customize and expand its functionality to suit their specific needs.
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Procedural Generation: Leveraging the power of the Kotlin programming language, Molekule enables users to procedurally generate initial configurations for MD simulations with unparalleled flexibility.
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User-Friendly Interface: Despite its robust capabilities, Molekule boasts a remarkably user-friendly interface, requiring only a quick review of straightforward examples to grasp its core functionality.
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Community-Driven: As an open-source project, Molekule benefits from the collective wisdom and contributions of a thriving community, fostering continuous refinement and expansion of its codebase.
To get started with Molekule, follow these simple steps:
- Clone the repository:
git clone https://github.com/independent-society-of-knowledge/molekule.git - Import the project into your preferred Kotlin development environment (e.g., IntelliJ IDEA, Android Studio).
- Review the examples and documentation to familiarize yourself with the toolkit's functionality.
- Start exploring and customizing Molekule to suit your specific simulation needs.
We welcome contributions from the community to enhance Molekule and make it even more powerful and versatile. Whether you're a developer, researcher, or enthusiast, there are numerous ways to get involved. Please refer to the Contributing Guidelines for more information on how to contribute.
If you have any questions, suggestions, or need further assistance, please reach out to us by sending an email to projects@iskportal.com.
Join the Molekule community and let's collaborate to push the boundaries of Molecular Dynamics and Density Functional Theory simulations!
You can find out more about Independent Society of Knowledge and its projects at iskportal.com