{"id":18615762,"url":"https://github.com/jan-janssen/langsim","last_synced_at":"2025-08-03T15:32:59.695Z","repository":{"id":238938435,"uuid":"795057176","full_name":"jan-janssen/LangSim","owner":"jan-janssen","description":"Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim","archived":false,"fork":false,"pushed_at":"2024-10-23T13:58:47.000Z","size":43817,"stargazers_count":58,"open_issues_count":9,"forks_count":12,"subscribers_count":5,"default_branch":"main","last_synced_at":"2025-04-02T10:44:38.130Z","etag":null,"topics":["atomistic-simulations","computational-materials-science","langchain","large-language-models"],"latest_commit_sha":null,"homepage":"http://jan-janssen.com/LangSim/","language":"Jupyter Notebook","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"bsd-3-clause","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/jan-janssen.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2024-05-02T13:54:14.000Z","updated_at":"2025-03-19T09:23:20.000Z","dependencies_parsed_at":"2024-06-24T14:10:49.705Z","dependency_job_id":"87aed9bf-e202-40d9-9f2f-22b74fa15dfe","html_url":"https://github.com/jan-janssen/LangSim","commit_stats":null,"previous_names":["jan-janssen/comp-mat-sci-llm","jan-janssen/langsim"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jan-janssen%2FLangSim","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jan-janssen%2FLangSim/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jan-janssen%2FLangSim/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jan-janssen%2FLangSim/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/jan-janssen","download_url":"https://codeload.github.com/jan-janssen/LangSim/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248054196,"owners_count":21039952,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["atomistic-simulations","computational-materials-science","langchain","large-language-models"],"created_at":"2024-11-07T03:31:55.932Z","updated_at":"2025-04-09T14:11:31.649Z","avatar_url":"https://github.com/jan-janssen.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Run Calculations with a Large Language Model\n[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/jan-janssen/LangSim/HEAD?labpath=notebooks/demonstration.ipynb)\n[![Docker](https://img.shields.io/badge/docker-%230db7ed.svg?style=for-the-badge\u0026logo=docker\u0026logoColor=white)](https://hub.docker.com/r/ltalirz/LangSim)\n\nThe computational chemistry and computational materials science community have both developed a great number of \nsimulation tools. Still these tools typically require either rather cryptic input files or at least a fundamental \nprogramming experience in a language like Python to control them. Furthermore, many questions are only answered in the \ndocumentation, like: \n* Which physical units does the code use? \n* Which inputs match to which variables in the equations in the paper? \n* ...\n\nWe address this challenge by developing a Large Language Model (LLM) extension which provides LLM agents to couple the \nLLM to scientific simulation codes and calculate physical properties from a natural language interface.\n\n![Demonstration](docs/images/demonstration.gif)\n\n## Installation \n### Via pip \nWhile our package is not yet available on the Python Package Index, you can install it directly using:\n```\npip install git+https://github.com/jan-janssen/LangSim.git\n```\nThe pip package includes optional dependencies for the `mace` model and the `jupyter` integration.  \n\n### Via conda \nAs the conda package is not yet available on Anaconda.org still you can clone the repository and install the \ndependencies directly from conda using the [environment.yml](environment.yml) file. \n\nPrerequisites:\n- [git](https://git-scm.com/)\n- [conda](https://docs.conda.io/en/latest/miniconda.html)\n\n ```bash\ngit clone https://github.com/jan-janssen/LangSim\ncd LangSim\nconda env create -f environment.yml --name LangSim\n```\n\n### Via Docker Container\nWe build a docker container on every commit to the `main` branch.\nYou can pull the container from the [Docker Hub](https://hub.docker.com/r/ltalirz/langsim) using:\n```bash\ndocker run -p 8866:8866 ltalirz/langsim\n```\n\n## Using the package\nThe package currently provides two interfaces, one for python / jupyter users to query the large language model directly\nfrom a python environment and a second web based interface. \n\n## Contributors\n* [Yuan Chiang](https://github.com/chiang-yuan)\n* [Giuseppe Fisicaro](https://github.com/giuseppefisicaro)\n* [Jan Janssen](https://github.com/jan-janssen)\n* [Greg Juhasz](https://github.com/gjuhasz)\n* [Sarom Leang](https://github.com/saromleang)\n* [Bernadette Mohr](https://github.com/Bernadette-Mohr)\n* [Utkarsh Pratiush](https://github.com/utkarshp1161)\n* [Francesco Ricci](https://github.com/fraricci)\n* [Leopold Talirz](https://github.com/ltalirz)\n* [Pablo Andres Unzueta](https://github.com/pablo-unzueta)\n* [Trung Vo](https://github.com/btrungvo)\n* [Gabriel Vogel](https://github.com/GaVogel)\n* [Luke Zondagh](https://github.com/Luke-Zondagh)\n* [Sebastian Pagel](https://github.com/pagel-s)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjan-janssen%2Flangsim","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fjan-janssen%2Flangsim","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjan-janssen%2Flangsim/lists"}