Graphical User Interface (GUI): easyALMOS

easyALMOS is distributed together with ALMOS and can be launched directly from the same environment. It provides a simple interface for the most common CLUSTER and AL workflows without requiring users to type the full command line.

1. Install ALMOS as defined in the "Installation" section.

2. Open an Anaconda prompt (Windows users) or a terminal (macOS and Linux).

3. Activate the conda environment where ALMOS is installed (conda activate almos).

4. Run easyALMOS with:

easyalmos

The current GUI supports the most common options for:

• CLUSTER, including direct CSV workflows, AQME-enabled descriptor generation and evaluation of an existing batch = 0 selection with --evaluate.

• Active Learning, including:

  • Auto strategy selection

  • Model mode (highest uncertainty)

  • Hit mode with max / min objective and optional alpha