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☆36Updated 3 years ago
- ASE density-functional tight-binding calculator☆68Updated 10 months ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- A module for ASE for elastic constants calculation.☆47Updated 10 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 6 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- A collection of crystal structures from first-principles simulations☆35Updated 5 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆91Updated last month
- Fluid-phase Free-energy Calculation package for LAMMPS☆28Updated 3 years ago
- A fortran package and library for continuum embedding calculations in materials and molecules☆20Updated this week
- Thermodynamic Phase Diagram Generator☆55Updated 3 years ago
- Python framework for generating and validating pseudo potentials☆49Updated 2 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Updated last year
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 4 months ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Updated 5 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- ☆20Updated 2 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 10 months ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Library first implementation of the D3 dispersion correction☆74Updated 3 months ago
- ☆21Updated last year
- ELATE: Elastic tensor analysis☆87Updated 2 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆113Updated 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 this week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago