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:
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆69Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 5 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 8 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- LAMMPS plugin for AiiDA☆26Updated last week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- ☆72Updated 2 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆28Updated 3 years ago
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- Site-Occupation Disorder☆47Updated 8 months ago
- Generate random alloys and compute various properties☆64Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Updated 2 years ago
- ☆27Updated last year
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 2 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆49Updated 6 years ago
- A Python suite for manipulating VASP input and output☆48Updated last month
- 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
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation☆23Updated 10 years 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
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 7 months ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Tool for finding atomic environments in crystal structures☆22Updated 7 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- materialyzeai / 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