GitHub topics: atomic-simulation-environment
elinscott/ase_koopmans
Fork of ASE https://gitlab.com/ase/ase with added support for performing Koopmans functional calculations with Quantum ESPRESSO
Language: Python - Size: 23.9 MB - Last synced at: about 16 hours ago - Pushed at: about 1 month ago - Stars: 3 - Forks: 2
santoshkumarradha/pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
Language: Python - Size: 10.7 MB - Last synced at: 8 days ago - Pushed at: almost 2 years ago - Stars: 52 - Forks: 9
blokhin/materials-informatics-tutorial
A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data
Language: Jupyter Notebook - Size: 2.59 MB - Last synced at: 1 day ago - Pushed at: 10 months ago - Stars: 16 - Forks: 2
vanderhe/fortnet-ase
Interfacing Fortnet with the Atomic Simulation Environment
Language: Python - Size: 65.4 KB - Last synced at: 17 days ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0
GardenGroupUO/Organisms
The Otago Research Genetic Algorithm for Nanoclusters, Including Structural Methods and Similarity (Organisms) program is a genetic algorithm designed to globally optimise nanoclusters (also known as clusters or nanoparticles)
Language: Python - Size: 5.02 MB - Last synced at: 10 days ago - Pushed at: over 1 year ago - Stars: 7 - Forks: 4
kumaranu/mep_tests
This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.
Language: Python - Size: 17.4 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
MorrowChem/RingsStatisticsMatter.jl
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
Language: Julia - Size: 4.63 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 2
santoshkumarradha/pyquestaal
Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.
Language: Python - Size: 1.27 MB - Last synced at: about 1 month ago - Pushed at: about 3 years ago - Stars: 3 - Forks: 3
dongjae-shin/Atomistic_GA
ASE-based code to globally optimize the atomic configuration of a bulk bimetallic material.
Language: Python - Size: 9.55 MB - Last synced at: almost 2 years ago - Pushed at: over 6 years ago - Stars: 0 - Forks: 0
ElsevierSoftwareX/SOFTX-D-21-00140 Fork of danjodc/OpenMechanochem
This module includes functions that can be used to simulate mechanochemical phenomena. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S2352711021001436
Size: 186 KB - Last synced at: over 2 years ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0
GardenGroupUO/Organisms_Jupyter_Examples
This repository contains examples of genetic algorithm optimisations using the Organisms program that can be run on Jupyter. This can be run either on your computer or live on the web through Binder
Language: Jupyter Notebook - Size: 1.47 MB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 0