computron / pymatgen_tutorialsLinks
Tutorials for using the pymatgen library
☆67Updated 8 months ago
Alternatives and similar repositories for pymatgen_tutorials
Users that are interested in pymatgen_tutorials are comparing it to the libraries listed below
Sorting:
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆131Updated this week
- ☆73Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆134Updated this week
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 7 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆40Updated 10 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- ☆45Updated 7 years ago
- ☆29Updated last week
- scripts to load all data from ICSD, Materials Project, and OQMD☆67Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 years ago
- Defect analysis modules for pymatgen☆61Updated last week
- zeo++ fork of the LSMO☆23Updated 3 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Updated 3 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆32Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆112Updated last week
- Grand canonical optimization of grain boundary phases.☆31Updated 8 months ago
- Generate random alloys and compute various properties☆66Updated last week
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated this week
- Wyckoff Inorganic Crystal Generator Framework☆28Updated 11 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆82Updated last month