This repository contains a set of notebooks and helper scripts for converting DFT/ASE outputs for surface adsorbates into RMG-compatible thermochemistry libraries using NASA polynomials.
The workflow takes:
- ASE trajectory files
- Vibrational frequencies + ZPE from DFT
- Generates per-species thermo
- Fits NASA polynomials
- Produces RMG thermo library entries
Core requirements:
- Python ≥ 3.8
- NumPy
- SciPy
- Pandas
- Matplotlib
- ASE (Atomic Simulation Environment)
- Preprocess DFT outputs
Run: standardize_inputs.ipynb
This prepares:
- standardized trajectory names
- vibrational + ZPE logs
- Generate NASA polynomials and convert to RMG format
Run: compute_NASA_for_<surface>-adsorbates.ipynb
This generates an RMG-ready thermo library.