Yinkaai Wu's starred repositories
Gradient-Based-Optimizer-GBO-
A new metaheuristic optimization algorithm
JAX-ReaxFF
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
pwtools
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
OAReactDiff
An object-aware diffusion model for generating chemical reactions
simple_slurm
A simple Python wrapper for Slurm with flexibility in mind.
scikit-opt
Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling salesman)
indicator-sysmonitor
Ayatana application indicator to show various system parameters - Debian and Ubuntu
NN-ensemble-relaxer
Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble
web-server
CO2 catalyst database fe demo 1.0