# 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](https://www.eventbrite.com/e/llm-hackathon-for-applications-in-materials-and-chemistry-tickets-868303598437)
on May 8, 2024 organized by [Benjamin J. Blaiszik](https://github.com/blaiszik) from Argonne 
National Laboratory. The LangSim team was able to [win the first prize](https://medium.com/@blaiszik/llms-to-accelerate-discovery-in-materials-science-and-chemistry-refections-on-a-hackathon-b8364ca32242)
sponsored by [RadicalAI](https://www.radical-ai.com). 

## 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: 

[![Demo](https://img.youtube.com/vi/7JFncD9WaIY/0.jpg)](https://www.youtube.com/watch?v=7JFncD9WaIY)

A full list of all submissions is available on [github.com/llmhackathon](https://github.com/llmhackathon).

Test LangSim in your browser: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/jan-janssen/LangSim/HEAD?labpath=notebooks/demonstration.ipynb)

![Demonstration](https://raw.githubusercontent.com/jan-janssen/LangSim/main/docs/images/demonstration.gif)

LangSim is based on a series of python packages, namely: 
* [ase](https://wiki.fysik.dtu.dk/ase/) - Atomic Simulation Environment
* [atomistics](https://atomistics.readthedocs.io) - Simulation protocols to compute material properties
* [EMT](https://wiki.fysik.dtu.dk/ase/ase/calculators/emt.html) - Effective Medium Potential
* [langchain](https://www.langchain.com) -  framework designed to simplify the creation of applications using LLMs
* [mace](https://mace-docs.readthedocs.io/en/latest/) - MACE - Machine Learning Force Fields
* [mendeleev](https://mendeleev.readthedocs.io) - API for accessing various properties of elements from the periodic table of elements

## Contributors
Led by: [Jan Janssen](https://github.com/jan-janssen) (Max-Planck Institute for Sustainable Materials)

List of contributors to the LangSim project during the hackathon: 
* [Yuan Chiang](https://github.com/chiang-yuan) (UC Berkeley, Lawrence Berkeley National Laboratory)
* [Giuseppe Fisicaro](https://github.com/giuseppefisicaro) (CNR Institute for Microelectronics and Microsystems)
* [Greg Juhasz](https://github.com/gjuhasz) (Tokyo Institute of Technology)
* [Sarom Leang](https://github.com/saromleang) (EP Analytics, Inc.)
* [Bernadette Mohr](https://github.com/Bernadette-Mohr) (FAIRmat — HU Berlin, University of Amsterdam)
* [Utkarsh Pratiush](https://github.com/utkarshp1161) (University of Tennessee, Knoxville)
* [Francesco Ricci](https://github.com/fraricci) (Lawrence Berkeley National Laboratory)
* [Leopold Talirz](https://github.com/ltalirz) (Schott)
* [Pablo Andres Unzueta](https://github.com/pablo-unzueta) (Stanford University)
* [Trung Vo](https://github.com/btrungvo) (University of Illinois Chicago)
* [Gabriel Vogel](https://github.com/GaVogel) (Delft University of Technology)
* [Sebastian Pagel](https://github.com/pagel-s) (University of Glasgow)

Collaboration as part of the [Center for Scientific Foundation Models](https://scifm.ai): 
* [Mohammad Babar](https://github.com/mbabar09) (University of Michigan)
* [Ziqi Wang](https://github.com/wuziqiqiqi) (University of Michigan)
* [Hancheng Zhao](https://github.com/hancheng2000) (University of Michigan)

Students at the [Max-Planck Institute for Sustainable Materials](https://www.mpie.de):
* [Kishan Limbasiya](https://github.com/limbasiya521) (Ruhr-University Bochum)