atomatic

A simple, opinionated, just enough, yet preposterously powerful framework for agents to run automatic (atomistic) calculation campaigns on HPCs.

Atomatic is a framework for running atomistic simulation campaigns: small, medium, or absolutely massive, on your laptop or on supercomputers - autonomously. This includes

• creation of specialized & vetted, yet flexible atomistic simulation workflows with atomate2 and other workflow software
• submission and management of calculations on complex HPC queueing systems, at scale
• error correction for the interaction between these moving parts.

One prompt launches an ultra-long horizon materials science specialist which can - without intervention - oversee hundreds of thousands of ab initio jobs, correct thousands of disparate errors over weeks or months, and return auditable trails of execution (scripts, outputs) as well as human-interpretable executive results.

In short, it is a computational "proof engine" for hypotheses about the atomistic design of solids.

Example prompts¶

• "Calculate 1,000 2nd-order elastic tensors on NERSC perlmutter with PBEsol and compare them to the Materials Projects' matching entries."
• "Calculate the DFT band structures and DOS for every structure in this generated dataset of 20,000 perovskites, and show me only those with 1.0 ≤ E_g ≤ 1.4 eV."
• "Calculate the self-diffusion coefficients of these three mpids using MACE MLIP molecular dynamics."

Components¶

Use skills alone, skills and tools with your own harness, or all three for the best results.

Documentation¶