Python package to analyse the structural dynamics of perovskites
☆57Aug 15, 2026Updated 2 months ago
Alternatives and similar repositories for PDynA
Users that are interested in PDynA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆23May 7, 2026Updated 5 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Oct 14, 2026Updated 2 weeks ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 10 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- Code used to build the defects dataset for the publication "Machine-learning structural reconstructions for accelerated point defect calc…☆12Jan 22, 2024Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- Archived. Course continues as AI for Materials: https://github.com/orgs/AIforMaterials☆169Oct 12, 2026Updated 3 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 11 months ago
- Defect structure-searching employing chemically-guided bond distortions☆131Updated this week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆29May 25, 2023Updated 3 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆60Aug 27, 2026Updated 2 months ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 7 months ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 3 years ago
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆52Oct 4, 2026Updated 3 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Band structure unfolding made easy!☆70Jul 6, 2026Updated 3 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆34Nov 30, 2024Updated last year
- ☆14Mar 19, 2025Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 6 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆285Updated this week
- Dealing with slabs for first principles calculations of surfaces☆71Sep 17, 2023Updated 3 years ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Tools for machine learnt interatomic potentials☆51Oct 26, 2026Updated last week
- Fermi surface generation, analysis and visualisation.☆102Oct 1, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- ☆18Mar 24, 2025Updated last year
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated 2 years ago
- Jupyter Book source files for MSD summer research internship.☆23Jul 6, 2023Updated 3 years ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- ☆11Dec 10, 2023Updated 2 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆86May 11, 2026Updated 5 months ago