aiidaplugins / aiida-lammpsLinks
LAMMPS plugin for AiiDA
☆25Updated last week
Alternatives and similar repositories for aiida-lammps
Users that are interested in aiida-lammps are comparing it to the libraries listed below
Sorting:
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- ☆36Updated 5 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated this week
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Phonon for AiiDA☆20Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Tool for finding atomic environments in crystal structures☆21Updated 2 weeks ago
- materialsvirtuallab / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Updated 4 years ago
- machine learning interatomic potentials aiida plugin☆9Updated last week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- Some ongoing projects in Zhu's group☆28Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- Defect analysis modules for pymatgen☆49Updated this week
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last month
- ☆68Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆24Updated last month
- Band structure unfolding made easy!☆53Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 weeks ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- ☆42Updated 7 months ago
- ☆20Updated last year