nanotech-empa / aiida-gaussianLinks
AiiDA plugin for Gaussian quantum chemistry software
☆12Updated last month
Alternatives and similar repositories for aiida-gaussian
Users that are interested in aiida-gaussian are comparing it to the libraries listed below
Sorting:
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 2 weeks ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆39Updated 8 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- machine learning interatomic potentials aiida plugin☆16Updated this week
- AiiDA tutorials web site☆24Updated last month
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆12Updated last week
- LAMMPS plugin for AiiDA☆26Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- 2017-09-26 Linux source.☆20Updated 3 years ago
- Phonons for AiiDA☆20Updated 2 months ago
- ☆71Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 2 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 4 years ago
- Library for Crystal Symmetry in Rust☆58Updated last week
- python workflow toolkit☆44Updated 2 weeks ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- Defect analysis modules for pymatgen☆59Updated last week
- A for finding optimized SQS structures tool written in C++☆58Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆39Updated last week
- Project to setup and analyze interface calculations using density functional theory.☆23Updated 2 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 2 years ago