materials-modelling | Topic | Ecosyste.ms: Repos

Topic: "materials-modelling"

Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.

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Full public release of large scale and linear scaling DFT code CONQUEST

Language: Fortran - Size: 34.4 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 87 - Forks: 20

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.

Language: Python - Size: 5.78 MB - Last synced at: 18 days ago - Pushed at: 19 days ago - Stars: 35 - Forks: 21

Department of Materials @ Imperial College London course: Modelling Materials with Density Functional Theory

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Visualization and building tool for electronic structure calculations

Language: C++ - Size: 2.25 MB - Last synced at: 7 months ago - Pushed at: 8 months ago - Stars: 3 - Forks: 0

Distributed representations of ions, inspired by SkipAtom and Skip-Gram

Language: Python - Size: 149 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 3 - Forks: 0

This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

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An implementation of Slater-Koster type tight-binding models.

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Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.

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