GitHub topics: atomistic-modelling
basf/autoadsorbate
Chemical intuition for surface science in a package.
Language: Python - Size: 5.92 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 28 - Forks: 3
autoatml/autoplex
Code for automated fitting of machine learned interatomic potentials.
Language: Python - Size: 107 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 76 - Forks: 13
mims-harvard/ATOMICA
ATOMICA: Learning Universal Representations of Intermolecular Interactions
Language: Python - Size: 13.9 MB - Last synced at: 29 days ago - Pushed at: 30 days ago - Stars: 109 - Forks: 10
emmo-repo/domain-atomistic
Domain ontology for atomistic and electronic modelling
Language: Python - Size: 102 KB - Last synced at: 2 months ago - Pushed at: 2 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: 9 months ago - Pushed at: 9 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: 19 days ago - Pushed at: 19 days 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
karpathyan/ASD2VTK
ASD2VTK is a Python tool that enables the conversion of output data from UppASD simulations to VTK files for easy visualization and post-processing in Paraview.
Language: Python - Size: 4.55 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 1
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: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 2
shuix007/EIP4NNPotentials
Code and experiments accompanying our paper Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties at NeurIPS 2022
Language: Python - Size: 109 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0
hegoimanzano/KIMERA
KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution
Language: C++ - Size: 3.1 MB - Last synced at: about 1 year ago - Pushed at: over 4 years ago - Stars: 6 - Forks: 2
