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Lucas Hale- Designing user friendly APIs for the NIST Interatomic Potentials Repository | SciPy 2023
Designing user-friendly APIs for the NIST Interatomic Potentials Repository, a database of interatomic potentials for various materials, including crystalline materials, and tools for visualization, analysis, and calculation.
- The NIST Interatomic Potentials Repository is a website hosted at NIST, featuring a database of interatomic potentials for various materials.
- The database is designed to be user-friendly, with a focus on allowing users to easily access and manipulate data without needing to be database experts.
- The API is built on top of a modular, configurable database that uses a record class to define the structure of the data.
- The record class allows for easy querying of the database and provides a flexible way to define and interact with the data.
- Atomman is a Python package that provides a set of tools for working with atomic systems, including loading and manipulating atomistic data, and running calculations.
- Atomman can be used to load data from the NIST Interatomic Potentials Repository and run calculations using the interatomic potentials stored in the database.
- The repository includes a wide variety of interatomic potentials, including ones focused on crystalline materials, and provides a web-based interface for accessing and querying the data.
- The API is designed to be extensible, allowing developers to easily add new calculations and data to the repository.
- The Repository includes a range of features, including calculation scripts for evaluating the properties of materials, and tools for visualizing and analyzing the results.
- Users can interact with the database using a range of tools, including the web-based interface, and can also use the Atomman package to load and manipulate data locally.
- The database is designed to be easy to use, with a focus on transparency and simplicity, and provides a range of features for users to customize their workflow.
- The API is designed to be flexible, allowing users to access and manipulate data in a variety of ways, and provides a range of examples and documentation to help users get started.
- The Repository includes a range of tools and features for working with atomic systems, including tools for visualizing and analyzing data, and calculation scripts for evaluating the properties of materials.
- The database is designed to be scalable, and can be used to store and manage large amounts of data.
- The API is designed to be secure, with built-in authentication and authorization features to ensure that users can access and manipulate data securely.