https://github.com/ghutchis/boptimol
Bayesian geometry optimization experiments
https://github.com/ghutchis/boptimol
Last synced: 2 months ago
JSON representation
Bayesian geometry optimization experiments
- Host: GitHub
- URL: https://github.com/ghutchis/boptimol
- Owner: ghutchis
- License: bsd-3-clause
- Created: 2023-05-27T22:15:14.000Z (about 2 years ago)
- Default Branch: main
- Last Pushed: 2023-11-03T16:58:55.000Z (over 1 year ago)
- Last Synced: 2025-04-13T05:53:42.429Z (2 months ago)
- Language: Jupyter Notebook
- Size: 24.9 MB
- Stars: 5
- Watchers: 3
- Forks: 1
- Open Issues: 3
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# BoptMol
This repo contains code for optimizing molecules using Bayesian optimization and quantum chemistry computations.
The aim is to perform accelerated local search using an active
learning approach. That is, the optimization will guess final
bond lengths, angles, and dihedrals based on previous
optimizations.
At the moment, the project is experimental.
## Installation
Build the environment using anaconda:
```bash
mamba env create --file environment.yml --force
```
## Use
`run.py` provides a simple interface to the code. To optimize cysteine with default arguments. For now, the code expects molecules in XYZ format.
```bash
python run.py test/molecules/peroxide.xyz
```