This first alpha release of malaWeb aims to provide a browser-based inference and visualization option for the MALA framework, with both being run locally.
Apart from the given dependencies in requirements.txt, the app requires a local installation of MALA and LAMMPS to run an inference.
Features:
- Upload of ASE-accepted files for creating an ASE Atoms-object
- Running a MALA inference based off the Atoms-object and a chosen model and temperature
--> "Debug" model can be used to view a visualization with sample data, without running an inference - Visualizing the inference's volumetric data and showing the predicted band and total energy, as well as density of states
--> Plotly Expresses scatter_3d object is used for the visualization - Tools for interacting with the visualization, f.e. slicing of the cell
Note: this release does not support running an inference longer than 30s, due to webserver and Dash-internal timeouts.
Developed by @yyyxam
Special thanks to @RandomDefaultUser for both feedback and the inference script used for running MALA
Contributors
RandomDefaultUser and yyyxam