LangSim#
The LangSim projects aims to couple Large Language Models with atomistic simulation and provide a Language Simulation Engine (LangSim). This project started as part of the LLM Hackathon for Applications in Materials and Chemistry on May 8, 2024 organized by Benjamin J. Blaiszik from Argonne National Laboratory. The LangSim team was able to win the first prize sponsored by RadicalAI.
Winning Submission#
The aim of the hackathon was to present a video which demonstrates the functionality of the prototype and highlights the use case for Large Language Models and their application to materials and chemistry:
A full list of all submissions is available on github.com/llmhackathon.
Test LangSim in your browser: 
LangSim is based on a series of python packages, namely:
ase - Atomic Simulation Environment
atomistics - Simulation protocols to compute material properties
EMT - Effective Medium Potential
langchain - framework designed to simplify the creation of applications using LLMs
mace - MACE - Machine Learning Force Fields
mendeleev - API for accessing various properties of elements from the periodic table of elements
Contributors#
Led by: Jan Janssen (Max-Planck Institute for Sustainable Materials)
List of contributors to the LangSim project during the hackathon:
Yuan Chiang (UC Berkeley, Lawrence Berkeley National Laboratory)
Giuseppe Fisicaro (CNR Institute for Microelectronics and Microsystems)
Greg Juhasz (Tokyo Institute of Technology)
Sarom Leang (EP Analytics, Inc.)
Bernadette Mohr (FAIRmat — HU Berlin, University of Amsterdam)
Utkarsh Pratiush (University of Tennessee, Knoxville)
Francesco Ricci (Lawrence Berkeley National Laboratory)
Leopold Talirz (Schott)
Pablo Andres Unzueta (Stanford University)
Trung Vo (University of Illinois Chicago)
Gabriel Vogel (Delft University of Technology)
Sebastian Pagel (University of Glasgow)
Collaboration as part of the Center for Scientific Foundation Models:
Mohammad Babar (University of Michigan)
Ziqi Wang (University of Michigan)
Hancheng Zhao (University of Michigan)
Students at the Max-Planck Institute for Sustainable Materials:
Kishan Limbasiya (Ruhr-University Bochum)