semvec/pypi-packages huggingface dataset:
enstelco 0.3
ENergy-STrain ELastic COnstant calculations made simple!
License: MIT
Requires Python: >=3.6

# ENSTELCO

![Screenshot](design.png)

### Energy-Strain-Elastic-Constants (ENSTELCO – rebranding desperately needed)

ENSTELCO interfaces with the popular [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/index.html)
to provide a simple and versatile platform for calculating second-order elastic constants
(and ensuing mechanical properties) of materials. It implements the approaches described in
[this work](https://doi.org/10.1103/PhysRevB.75.094105):

> J. Zhao, J. M. Winey and Y. M. Gupta, Phys. Rev. B, 2007, 75, 094105.

### Features

* Automatic detection of input structure lattice type
* Performs relevant cell deformations depending on lattice symmetry (efficient!)
* Solves for 2nd-order elastic constants to generate elastic tensors
* Calculates mechanical properties (bulk, Young's, and shear moduli) using [ELATE](https://progs.coudert.name/elate)
* Plot energy-strain curves to assess quality of elastic constant fits
* Compatable with any ASE calculator!
* Simple CLI for performing deformations, evaluating stress tensor / mechanical properties, and plotting energy-strain behavior


## Installation

1. Clone the repository wherever you'd like on your system.

```console
$ cd /wherever/you/want
$ clone https://github.com/tysours/ENSTELCO.git
```

2. Change to the ENSTELCO directory.

```console
$ cd ENSTELCO
```

3. Install using pip

```console
$ pip install .
```

And you're done!

## WARNING

ENSTELCO has not been validated for all lattice types! Please report an issue
[here](https://github.com/tysours/ENSTELCO/issues) or email me directly
(tsours@ucdavis.edu) if you find issues.