SMOL
Computing Applications (HPC) BSD-modified (Free)
About
Cluster-expansion fitting for configurational thermodynamics on lattices. Fits effective cluster interactions from training structures with in-sample and k-fold cross-validated RMSE/MAE/R2 for downstream Monte Carlo.
Skills
MCP skills available for SMOL, callable from AI workflows and the Paramus chat:
- Changelog — Return the SMOL engine version history (changelog).
- Fit Cluster Expansion — Fit a lattice cluster expansion with SMOL (statistical mechanics on lattices). Given a disordered primitive structure, a set of ordered training structures and their energies, SMOL builds the correlation feature matrix and a least-squares cluster expansion, then returns the real fit-quality metrics (in-sample RMSE/MAE/R2 and k-fold cross-validated RMSE) plus a converged flag derived from the actual CV error.
- Info — Get SMOL service status, Docker availability and the cluster-expansion capabilities of the engine.
- Methods — List the SMOL RPC methods inventory (namespace hpc.smol) with their layers, descriptions and parameters.
- Version — Get the SMOL version reported by the paramus/smol Docker image.
Browse the full SMOL skill documentation
Citation
Barroso-Luque, L. et al. smol: A Python package for cluster expansions and beyond. J. Open Source Software 7(77), 4504 (2022). DOI:10.21105/joss.04504
Frequently Asked Questions
What is SMOL?
SMOL is a computing applications (hpc) application available in the Paramus App Store. Cluster-expansion fitting for configurational thermodynamics on lattices. Fits effective cluster interactions from training structures with in-sample and k-fold cross-validated RMSE/MAE/R2 for downstream Monte Carlo.
Is SMOL free to use?
Yes. SMOL is distributed under the BSD-modified (Free) license and is available at no cost through the Paramus App Store.
How do I install SMOL?
SMOL is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select SMOL for one-click deployment.
What type of application is SMOL?
SMOL belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does SMOL run on?
SMOL runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can SMOL be automated or integrated with AI workflows?
Yes. SMOL is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite SMOL in publications?
The recommended citation for SMOL is: Barroso-Luque, L. et al. smol: A Python package for cluster expansions and beyond. J. Open Source Software 7(77), 4504 (2022). DOI:10.21105/joss.04504