FFForge is an open-source code for generating machine-learned force fields for polymers and other materials, leveraging HPC systems like Perlmutter. Users will be able to submit structures (e.g., .bgf
, .pdb
, .mol2
, SMILES) via a web app, specify forcefield purposes (e.g., equilibration, adsorption analysis), and run workflows managed by FireWorks, integrating tools like ASE, Pymatgen, PSP AmorphousBuilder, VASP, and PANNA. The backend would process job submissions, handle SCF calculations, and notify users when results are ready for download.
FFForge is an on-going project and is its the early stages of development.
cd api
py -3 -m venv .venv
.venv\Scripts\activate
pip install -r requirements.txt
cd api
python3 -m venv .venv
. .venv/bin/activate
pip3 install -r requirements.txt
cd frontend
npm install
Run the run.py
file when in the api
directory
python3 run.py
Run npm run dev
when in the frontend
directory
npm run dev