nanocatalysis Goto Github PK
Name: NanoCatalysis
Type: Organization
Bio: Optimization algorithms
Location: Mexico City
Name: NanoCatalysis
Type: Organization
Bio: Optimization algorithms
Location: Mexico City
A C/C++ library for simulation of atoms and molecules
Implementation of a Basin Hopping Monte Carlo (BH) global optimization algorithm for supported metal nanoalloys. Works in conjunction with Quantum Espresso.
C++ Basin Hopping algorithm coupled with FHI-aims
Basin Hopping Algorithm coupled with VASP DFT software for geometry optimization of metal nanoclusters
This is a C-Bash code to generate initial configurations for the study of adsorption of molecules in metallic clusters
How to convert POSCAR (VASP) to xyz and viceversa
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