atomistic-simulations topic

CREST - A program for the automated exploration of low-energy molecular chemical space.

crest-lab

Real time molecular dynamics in the browser using LAMMPS

andeplane

Cassandra is a Monte Carlo package to conduct atomistic simulations.

MaginnGroup

Python tool to manipulate Gaussian cube files

funkymunkycool

Tracking citations of atomistic simulation engines

ltalirz

Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)

ryokbys

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

deepmodeling

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

CederGroupHub

FLAME: a library for atomistic modeling environments

flame-code

Toolkit using the Atomistic Simulation Environment (ASE)

ltalirz