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https://github.com/Rutgers-ZRG/libfp
libfp is a library for calculating crystalline fingerprints and measuring similarities of materials.
https://github.com/Rutgers-ZRG/libfp
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libfp is a library for calculating crystalline fingerprints and measuring similarities of materials.
- Host: GitHub
- URL: https://github.com/Rutgers-ZRG/libfp
- Owner: Rutgers-ZRG
- License: mit
- Created: 2015-09-07T08:18:27.000Z (over 9 years ago)
- Default Branch: master
- Last Pushed: 2024-10-15T19:19:54.000Z (4 months ago)
- Last Synced: 2025-01-19T11:36:29.333Z (23 days ago)
- Language: C
- Homepage:
- Size: 102 KB
- Stars: 7
- Watchers: 3
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# libfp
libfp is a library for calculating crystalline fingerprints and measuring similarities of materials (e.g., crystals, clusters, and molecules). The library is written in C with a Python interface.
Research papers where this code has been used include:
- [Accelerating Structural Optimization through Fingerprinting Space Integration on the Potential Energy Surface, **J. Phys. Chem. Lett. 15**, 3185 (2024)](https://pubs.acs.org/doi/10.1021/acs.jpclett.4c00275)
- [Quantum structural fluxion in superconducting lanthanum polyhydride, **Nature Commun. 14**, 1674 (2023)](https://www.nature.com/articles/s41467-023-37295-1)
- [Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory, **J. Phys. Chem. Lett. 10**, 5019 (2019)](https://pubs.acs.org/doi/10.1021/acs.jpclett.9b01715)
## Installation
### Prerequisites
Before installing libfp, ensure you have the following:
- Python header files (python-dev)
- C compiler (e.g., gcc, clang)
- NumPy
- OpenBLAS, LAPACK, or MKL
### Installation Steps
You can install libfp using one of the following methods:
#### Option 1: Install from PyPI
To install the latest stable version from PyPI, simply run:
```
pip install libfp
```
#### Option 2: Install from source
1. Clone the repository:
```
git clone https://github.com/Rutgers-ZRG/libfp.git
cd libfp
```
2. Install using pip:
```
pip install .
```
## Usage
To use libfp in your Python project:
```python
import libfp
# Your code here
```
## Examples
Example
Examples are found in `examples` directory.
## Algorithm
The detailed algorithm of libfp is described in the following paper:
- "[A fingerprint based metric for measuring similarities of crystalline structures](http://scitation.aip.org/content/aip/journal/jcp/144/3/10.1063/1.4940026)",
Li Zhu, Maximilian Amsler, Tobias Fuhrer, Bastian Schaefer, Somayeh Fareji, Alireza Ghasemi, Migle Grauzinyte, Chris Wolverton, and Stefan Goedecker
**J. Chem. Phys. 144**, 034203 (2016)
## Acknowledgements
This library is derived from an original Fortran version, which I wrote during my postdoctoral work in Prof. Goedecker's research group at the University of Basel. I am grateful to Prof. Goedecker for his guidance during my postdoc period. I also acknowledge support from Rutgers startup funding and the National Science Foundation Division of Materials Research (NSF-DMR), under Grant No. 2226700.