Giter VIP home page Giter VIP logo

crystal-structure-prediction's Introduction

Crystal-Structure-Prediction

Applying electrostatic potential and Fukui functions on the molecular surface to predict the crystal structure of this molecule. This prediction has three steps, so run the scripts in this order: ZZZSTR1, ZZZSTR2, CrystalStr for electrostatic potential prediction. (And can't quite remember the order for Fukui functions and they are in another branch). Results are not very good. And this is especially for P212121 crystals.

crystal-structure-prediction's People

Contributors

bfinj avatar

Stargazers

Thought Vectors avatar

Watchers

 avatar

Forkers

yfyh2013

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    ๐Ÿ–– Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. ๐Ÿ“Š๐Ÿ“ˆ๐ŸŽ‰

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google โค๏ธ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.