WMD-group / PDynA
Python package to analyse the structural dynamics of perovskites
☆39Updated last month
Alternatives and similar repositories for PDynA:
Users that are interested in PDynA are comparing it to the libraries listed below
- Dealing with slabs for first principles calculations of surfaces☆59Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆83Updated this week
- A Python library and command line interface for automated free energy calculations☆74Updated last month
- Band structure unfolding made easy!☆45Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆58Updated last week
- Defect analysis modules for pymatgen☆44Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆39Updated last week
- A python library for calculating materials properties from the PES☆70Updated 2 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆42Updated 7 months ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- ☆63Updated last year
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated 10 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 3 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆23Updated 4 months ago
- ☆40Updated 5 months ago
- Generating Deep Potential with Python☆64Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆86Updated this week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆16Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆61Updated last week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆16Updated 4 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 8 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 3 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆73Updated last week
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆18Updated last year
- Examples of using the Atomic Simulation Environment☆31Updated 8 years ago
- updated constant potential plugin for LAMMPS☆37Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆17Updated 6 months ago