GitHub topics: atomistic-modelling

Repositories

autoatml/autoplex

Code for automated fitting of machine learned interatomic potentials.

Language: Python - Size: 107 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 78 - Forks: 14

basf/autoadsorbate

Chemical intuition for surface science in a package.

Language: Jupyter Notebook - Size: 6.04 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 36 - Forks: 4

grimme-lab/confrankplus

ConfRank+: Extending Conformer Ranking to Charged Molecules

Language: Python - Size: 2.46 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 1 - Forks: 0

sedaoturak/Quantum_Espresso_Colab

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

Language: Jupyter Notebook - Size: 1.49 MB - Last synced at: 24 days ago - Pushed at: 24 days ago - Stars: 12 - Forks: 3

mims-harvard/ATOMICA

ATOMICA: Learning Universal Representations of Intermolecular Interactions

Language: Python - Size: 13.9 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 109 - Forks: 10

emmo-repo/domain-atomistic

Domain ontology for atomistic and electronic modelling

Language: Python - Size: 102 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 2 - Forks: 3

JovinRyan/OpenLAMMPSToolbox

A CLI tool for Molecular Dynamics pre- and post-processing, Meant to be used with Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS).

Language: C++ - Size: 24.2 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 2 - Forks: 0

CederGroupHub/WFacer

Modulated automation of cluster expansion based on atomate2 and Jobflow

Language: Python - Size: 4.03 MB - Last synced at: about 1 hour ago - Pushed at: about 2 hours ago - Stars: 11 - Forks: 2

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: about 1 year ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 2

simantalahkar/poly-tr-mechanism

This repository contains the LAMMPS and python scripts created from the ground-up, along with the most important data, to conduct a thorough analysis of the Thermal Rectification (TR) in semi-stochastically generated atomistic models of polycrystalline graphene with graded grain size variation - using Molecular Dynamics & mapping of phonon modes.

Language: Python - Size: 3.57 GB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0