computron / pymatgen_tutorialsLinks
Tutorials for using the pymatgen library
☆48Updated this week
Alternatives and similar repositories for pymatgen_tutorials
Users that are interested in pymatgen_tutorials are comparing it to the libraries listed below
Sorting:
- Code for automated fitting of machine learned interatomic potentials.☆76Updated 2 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆53Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 2 months ago
- ☆67Updated 2 years ago
- Defect analysis modules for pymatgen☆49Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆88Updated 2 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Band structure unfolding made easy!☆53Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- A Python suite for manipulating VASP input and output☆46Updated 11 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆93Updated 3 weeks ago
- ☆41Updated 6 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆59Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆30Updated 2 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆26Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆33Updated 4 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- A Python library and command line interface for automated free energy calculations☆79Updated 2 weeks ago
- Grand canonical optimization of grain boundary phases.☆21Updated 3 weeks ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- ☆42Updated 7 months ago
- ☆52Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Python package to analyse the structural dynamics of perovskites☆41Updated 5 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 weeks ago