yychuang/ase-examples

A series of ASE examples, introducing the basic functionality and how to use the interfaces for cp2k, gpaw, lammps, openkim, quantum-espresso and siesta. All dependencies are available on conda-forge.

ASE Examples

Tests:

All examples:

Introduction

A series of tutorials with documentation, to demonstrate different applications of ASE, mainly using the EMT code or GPAW:

Name	Code	MyBinder
Atomization	EMT
Equation of State	EMT
Lattice Constant	GPAW
Diffusion	EMT
Surface	EMT
Minima Hopping	EMT
Genetic Optimize	EMT
Genetic Algo FCC	EMT
Dissociation	EMT
Water	EMT
Acetonitrile	EMT
Wannier	GPAW

Codes

Example interfaces to a wide range of codes, still most examples just discuss how to calculate energies.

Name	Code	MyBinder
Energy	CP2K
Energy	GPAW
Bandstructure	GPAW
Energy	LAMMPS
Energy	Openkim
Energy	Quantum Espresso
Energy	Siesta