alesgenova / pbcpyLinks
Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy
☆19Updated 4 years ago
Alternatives and similar repositories for pbcpy
Users that are interested in pbcpy are comparing it to the libraries listed below
Sorting:
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 3 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- A module for ASE for elastic constants calculation.☆44Updated 4 months ago
- Python framework for generating and validating pseudo potentials☆44Updated last year
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Compressive sensing lattice dynamics☆28Updated 4 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 6 months ago
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- Docs and examples for Quantum-Espresso☆16Updated 8 years ago
- ☆20Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆43Updated last week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆86Updated 2 weeks 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
- A collection of crystal structures from first-principles simulations☆33Updated 5 years ago
- Examples of using the Atomic Simulation Environment☆35Updated 9 years ago
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- Massively parallel vibrational mode calculator.☆23Updated 10 months ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆38Updated 10 months ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated last year
- potfit force-matching code☆38Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- QE-GIPAW for Quantum-Espresso (official repository)☆35Updated last month
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- generator of simple atomistic models☆28Updated 6 years ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago