pyiron / pyiron_meltingpointLinks
A fully automated approach to determine the melting temperature of crystalline materials
☆20Updated last year
Alternatives and similar repositories for pyiron_meltingpoint
Users that are interested in pyiron_meltingpoint are comparing it to the libraries listed below
Sorting:
- ☆21Updated last year
- On-the-fly generator of space-group irreducible representations☆52Updated this week
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Atomistic Manipulation Toolkit☆36Updated last week
- A real-space DFT code☆16Updated 4 years ago
- More efficient and faster version of pyscal☆21Updated 2 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 5 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated last week
- AiiDA tutorials web site☆24Updated 10 months ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆8Updated 5 months ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 3 weeks ago
- ☆40Updated last week
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆31Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆35Updated 5 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 2 months ago
- Geometric analysis of crystal structures☆15Updated 3 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated this week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated 11 months ago
- Crsytal simulation tools☆10Updated last month
- APEX: Alloy Properties EXplorer using simulations☆37Updated 3 months ago
- Sparse Gaussian Process Potentials☆27Updated 4 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆30Updated 5 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Updated last year