symmy596 / SurfinPyLinks
Thermodynamic Phase Diagram Generator
☆55Updated 3 years ago
Alternatives and similar repositories for SurfinPy
Users that are interested in SurfinPy are comparing it to the libraries listed below
Sorting:
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 4 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- A module for ASE for elastic constants calculation.☆46Updated 8 months ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years 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 5 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- A Python suite for manipulating VASP input and output☆48Updated 2 months ago
- General purpose tools for high-throughput catalysis☆96Updated 4 months ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- Site-Occupation Disorder☆44Updated 6 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated this week
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- generator of simple atomistic models☆28Updated 7 years ago
- ☆69Updated 2 years ago
- A for finding optimized SQS structures tool written in C++☆50Updated last week
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆38Updated 3 weeks ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- ☆21Updated last year
- Python interface for VASP☆86Updated 2 weeks ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago