Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites
☆18May 18, 2026Updated this week
Alternatives and similar repositories for site-analysis
Users that are interested in site-analysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆16Dec 10, 2019Updated 6 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 5 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 2 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆57Nov 11, 2025Updated 6 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- A collection of files related to machine learning force fields☆23Oct 25, 2023Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- Suite for Analysis of Molecular Simulations☆11May 6, 2026Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆84Apr 15, 2026Updated last month
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆12Oct 6, 2022Updated 3 years ago
- Dealing with slabs for first principles calculations of surfaces☆69Sep 17, 2023Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Defect analysis modules for pymatgen☆63May 11, 2026Updated last week
- Inorganic Reaction Prediction☆11Jul 25, 2024Updated last year
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework☆40Oct 25, 2023Updated 2 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 3 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 3 years ago
- A real-space DFT code☆16Dec 4, 2020Updated 5 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆140May 4, 2026Updated 2 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Nov 11, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Tools for Phono(3)py power users.☆37Oct 23, 2023Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15Sep 22, 2025Updated 8 months ago
- ☆18Sep 12, 2023Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆43May 15, 2026Updated last week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆50May 6, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jan 12, 2026Updated 4 months ago
- A general parser for VASP☆15Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- ☆23Jan 5, 2026Updated 4 months ago
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago