luzihen / pymatgen_examplesLinks
Some examples of using pymatgen code
☆23Updated last year
Alternatives and similar repositories for pymatgen_examples
Users that are interested in pymatgen_examples are comparing it to the libraries listed below
Sorting:
- Repository for spectral neighbor analysis potential (SNAP) model development.☆38Updated 5 years ago
- Some useful vasp scripts and tools☆22Updated 6 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Updated 3 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
- Generate random alloys and compute various properties☆66Updated 2 weeks ago
- Defect analysis modules for pymatgen☆61Updated this week
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆16Updated 3 years ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated last week
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 10 years ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- Site-Occupation Disorder☆49Updated 10 months ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论,…☆66Updated 4 years ago
- ☆45Updated 7 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆23Updated 6 years ago
- GUI4dft - first free SIESTA oriented GUI☆28Updated 2 weeks ago
- A code to compute the radial distribution function☆21Updated 6 years ago
- Inverse Design of Materials by Multi-objective Differential Evolution☆50Updated 6 years ago
- quick analysis of vasp calculation☆38Updated last year
- A Python suite for manipulating VASP input and output☆49Updated 3 months ago
- potfit force-matching code☆42Updated last year
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆38Updated 9 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆30Updated 3 years ago
- Tools for Phono(3)py power users.☆35Updated 2 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Updated 3 months ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated last month