There are 5 repositories under atomistic-simulations topic.
A curated list of Python packages related to chemistry
Semiempirical Extended Tight-Binding Program Package
Curated list of known efforts in materials informatics, i.e. in modern materials science
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Python tool to manipulate Gaussian cube files
Cassandra is a Monte Carlo package to conduct atomistic simulations.
FLAME: a library for atomistic modeling environments
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Tracking citations of atomistic simulation engines
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution
Input file writers and output file readers for the density functional theory code CASTEP.
LAMMPS compute to obtain the per-atom vector from atom to centroid of Voronoi cell.
A series of recipes and tutorials on how to use python scripting with OVITO
A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.
A python package for fast building amorphous solids and liquid mixtures from https://materialsproject.org computed structures and machine learning interatomic potentials
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University