cryspr 0.0.1.0

Python implementation of crystal structure pre-relaxation and predcition (CrySPR).

CrySPR

Maintainers: Wei Nong [email: [e-mail]] ; Ruiming Zhu [email: [e-mail]]

CrySPR /ˈkrɪspɚ/ is a Python interface for crystal structure pre-relaxation and prediction using machine-learning interatomic potentials (ML-IAPs). Features include:

• Implement structure generation from the input info (e.g., formula, Z, space group, etc.) via pyxtal and local structure optimization/relaxation through ase calculator using ML-IAPs;
• Implement global search task for crystal structure prediction using 1) random search (done), and 2) particle swarm optimization (PSO) for a given reduced formula (in dev ...);
• More in development

The original old repo Fast-Universal-CSP-Platform @RaymondZhurm

Python dependencies

python >= 3.9
ase # https://wiki.fysik.dtu.dk/ase/install.html
pymatgen # https://pymatgen.org/installation.html
pyxtal # https://pyxtal.readthedocs.io/en/latest/Installation.html#installation
torch # https://pytorch.org/get-started/locally/#linux-installation
matgl # https://matgl.ai/#installation
chgnet # https://chgnet.lbl.gov/#installation
mace-torch # https://mace-docs.readthedocs.io/en/latest/guide/installation.html
scikit-opt # https://scikit-opt.github.io/scikit-opt/#/en/README?id=install

Installation

PyPI distribution

$ pip install cryspr

Source code (GitHub)

1. Download the repo or git clone.

2. Add the CrySPR project into the system PYTHONPATH either by, e.g., on Linux/Mac OS

$ export PYTHONPATH=/path/to/CrySPR:$PYTHONPATH

or by in the python code

import sys
sys.path.insert(0, '/path/to/CrySPR')

Usage

To be updated.

Examples

Ground-state CaTiO3

This example shows the implementation of crystal structure relaxation and prediction from three test space groups (No. 62, 74, 140) through a random prediction mode. The ML-IAP calculator is CHGNet.

Refers to examples/cryspr_random_predict_CaTiO3.ipynb