symmy596 / SurfinPyLinks
Thermodynamic Phase Diagram Generator
☆56Updated 3 years ago
Alternatives and similar repositories for SurfinPy
Users that are interested in SurfinPy are comparing it to the libraries listed below
Sorting:
- LAMMPS plugin for AiiDA☆25Updated last week
- 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
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆66Updated last year
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- A module for ASE for elastic constants calculation.☆47Updated 9 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆49Updated 6 years ago
- Site-Occupation Disorder☆45Updated 6 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆21Updated 6 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆42Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- ☆27Updated 10 months ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- ☆69Updated 2 years ago
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- Generate random alloys and compute various properties☆61Updated 11 months ago
- A Python suite for manipulating VASP input and output☆48Updated 2 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 3 weeks ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- A for finding optimized SQS structures tool written in C++☆51Updated 3 weeks ago
- Band structure unfolding made easy!☆57Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- Defect analysis modules for pymatgen☆56Updated last week
- Interatomic potential creating using DFT training data.☆27Updated 6 years ago