materialsproject / workshop-2017Links
Assets for the 2017 Materials Project workshop
☆21Updated 7 years ago
Alternatives and similar repositories for workshop-2017
Users that are interested in workshop-2017 are comparing it to the libraries listed below
Sorting:
- Examples of using the Atomic Simulation Environment☆36Updated 9 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- A collection of crystal structures from first-principles simulations☆34Updated 5 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆75Updated last year
- Python Materials Discovery Framework☆75Updated last year
- A module for ASE for elastic constants calculation.☆46Updated 7 months ago
- Course materials for NANO 106 - Crystallography of Materials☆35Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆72Updated last year
- 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 4 years ago
- General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well☆17Updated 6 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- ☆70Updated 4 years ago
- potfit force-matching code☆41Updated last year
- generator of simple atomistic models☆28Updated 6 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- A physics computational framework for python and ipython☆38Updated last month
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated last month
- A Python suite for manipulating VASP input and output☆46Updated 3 weeks ago
- Site-Occupation Disorder☆44Updated 4 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆27Updated 9 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 10 months ago
- ☆56Updated 3 years ago
- Materials Interface: methods in computational materials science☆25Updated 8 years ago