Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites
☆18Jun 2, 2026Updated last 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 3 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆59May 23, 2026Updated 3 weeks ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- 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☆11Jun 4, 2026Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆85Jun 4, 2026Updated last week
- 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☆70Sep 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 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Defect analysis modules for pymatgen☆64Updated this 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.☆141Jun 1, 2026Updated last week
- 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
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- 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☆15May 22, 2026Updated 3 weeks ago
- ☆18Sep 12, 2023Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆45Updated this 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
- 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.
- 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…☆33Updated this week
- A general parser for VASP☆15Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- ☆24Jan 5, 2026Updated 5 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