From 7cacd55e2f848c469d70d5651c9f9afceb310a57 Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Thu, 11 Jan 2024 09:33:53 +0100 Subject: [PATCH] Update paper.md --- paper/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/paper/paper.md b/paper/paper.md index 36485bcd..9cf1a04f 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -35,7 +35,7 @@ bibliography: paper.bib # Summary The LOBSTER software aids in extracting quantum-chemical bonding information from materials by projecting the plane-wave based wave functions from density functional theory (DFT) onto an atomic orbital basis. [LobsterEnv](https://github.com/materialsproject/pymatgen/blob/master/pymatgen/io/lobster/lobsterenv.py), -which is implemented in pymatgen[@ong2013python] by some of the authors of this package, facilitates the use of quantum-chemical bonding +a module implemented in pymatgen[@ong2013python] by some of the authors of this package, facilitates the use of quantum-chemical bonding information obtained from LOBSTER calculations to identify neighbors and coordination environments. _LobsterPy_ is a Python package that offers a set of convenient tools to further analyze and summarize the LobsterEnv outputs in the form of JSONs that are easy to interpret and process. These tools enable the estimation of (anti) bonding contributions, generation of textual descriptions, and visualization of LOBSTER computation results. Since its first release, both _LobsterPy_ and _LobsterEnv_ capabilities