Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learning models.
☆12Jun 22, 2023Updated 2 years ago
Alternatives and similar repositories for gridrdf
Users that are interested in gridrdf are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Apr 19, 2023Updated 2 years ago
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated last month
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- This module provides a GUI editor tool for editing the parameters of some basic matplotlib plots. The aim is to be able to modify the plo…☆11Oct 28, 2021Updated 4 years ago
- High-throughput simulation for crystalline interfaces☆18Jan 22, 2026Updated 2 months ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆29Oct 2, 2025Updated 5 months ago
- ☆11Jan 17, 2025Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 6 months ago
- A set of tools and structures for modelling perovskite polytypes☆12Jun 18, 2023Updated 2 years ago
- Descriptors (isometry invariants) of crystals based on geometry.☆38Nov 17, 2025Updated 4 months ago
- Generate random alloys and compute various properties☆67Jan 29, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Plots for "Machine-learned and codified synthesis parameters of oxide materials" in the journal Scientific Data☆14Jul 6, 2017Updated 8 years ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆13May 8, 2023Updated 2 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆46Aug 20, 2024Updated last year
- MODNet: a framework for machine learning materials properties☆106May 2, 2025Updated 10 months ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Graph-based Deep Learning of Polycrystals☆18Nov 12, 2022Updated 3 years ago
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆12Sep 10, 2025Updated 6 months ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 4 months ago
- The functions of superalloyDigger toolkit include batch downloading documents in XML and TXT format from the Elsevier database, locating …☆67Jun 23, 2025Updated 9 months ago
- A toolkit for visualizations in materials informatics.☆307Updated this week
- Machine learning guided optimal composition selection for high strength Niobium alloy☆11May 30, 2023Updated 2 years ago
- ☆11Jun 11, 2025Updated 9 months ago
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆28Nov 28, 2023Updated 2 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.
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- bash scripts for buiding and managing hpc based on open hpc.☆23Dec 27, 2025Updated 2 months ago
- Computation of lattice Green function for dislocation topologies☆12Dec 21, 2018Updated 7 years ago
- ☆22Aug 31, 2020Updated 5 years ago
- A software package for calculating the electronic structure and topological properties of the tight-binding (TB) model.☆25Mar 15, 2024Updated 2 years ago
- Code to help you get started using machine learning in materials science☆20Apr 5, 2019Updated 6 years ago
- ☆20May 7, 2024Updated last year