jkitchin / python-reaxffLinks
python wrappers for generating training files for the ReaxFF code
☆24Updated 11 years ago
Alternatives and similar repositories for python-reaxff
Users that are interested in python-reaxff are comparing it to the libraries listed below
Sorting:
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆13Updated this week
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- potfit force-matching code☆38Updated last year
- GUI4dft - first free SIESTA oriented GUI☆25Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- Python tools to handle CP2K output files☆39Updated last week
- ☆36Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 11 months ago
- ☆15Updated 2 years ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Gauge-including magnetically induced currents.☆28Updated last year
- Scanning probe microscopy simulation tools based on CP2K☆14Updated 2 weeks ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- ☆67Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Band structure unfolding made easy!☆53Updated this week
- The CP2K plugin for the AiiDA workflow and provenance engine.☆24Updated 2 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Examples of using the Atomic Simulation Environment☆35Updated 9 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆43Updated 3 months ago
- generator of simple atomistic models☆28Updated 6 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆55Updated 5 years ago
- General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well☆17Updated 6 years ago