Adaptive dynamic kinetic monte carlo simulation & automatic exploration of chemical reaction networks
Project description
DynX : Extending Time and Spatial Scale of Dynamics Simulations
On-the-fly KMC simulation software based on ASE (Atomic Simulation Environment) providing automation saddle searching capabilities. Enable Extending Time and Spatial Scale of Dynamics Simulations.
Features
- Based on the ASE package, supports different calculators.
- Allow for automated batch calculations of transition state searching.
- Main feature: on-the-fly KMC simulation, hyperdynamics...
Installation
$ pip install dynx
Requirements
| Package | version |
|---|---|
| Python | >= 3.8 |
| ase | >= 3.18.0 |
| lammps | optional |
From Source
$ git clone --recursive git@gitlab.com:ai-ltdynamics/DynX.git
$ cd DynX
$ pip install .
Usage
Go to examples/xxx and simply type
$ dynx run
Clean the dynx output, please type
$ dynx clear
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