Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learning models.
☆12Jun 22, 2023Updated 3 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 3 years ago
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆52Jul 14, 2026Updated last week
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- 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
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- Descriptors (isometry invariants) of crystals based on geometry.☆40Nov 17, 2025Updated 8 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Jun 24, 2026Updated last month
- ☆11Jan 17, 2025Updated last year
- ☆15Aug 8, 2025Updated 11 months ago
- Generate random alloys and compute various properties☆72May 26, 2026Updated last month
- A set of tools and structures for modelling perovskite polytypes☆13Jun 18, 2023Updated 3 years ago
- Plots for "Machine-learned and codified synthesis parameters of oxide materials" in the journal Scientific Data☆14Jul 6, 2017Updated 9 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 months 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
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆14Apr 2, 2026Updated 3 months ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- 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.
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆46Aug 20, 2024Updated last year
- High-throughput simulation for crystalline interfaces☆22Jun 14, 2026Updated last month
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆14Sep 10, 2025Updated 10 months ago
- AI boosted Q-robot for VASP daily processing.☆15Jul 18, 2026Updated last week
- MODNet: a framework for machine learning materials properties☆112May 2, 2025Updated last year
- 2025 LLM Hackathon for Applications in Materials and Chemistry☆27Sep 15, 2025Updated 10 months ago
- Graph-based Deep Learning of Polycrystals☆19Nov 12, 2022Updated 3 years ago
- The functions of superalloyDigger toolkit include batch downloading documents in XML and TXT format from the Elsevier database, locating …☆69Jun 23, 2025Updated last year
- A toolkit for visualizations in materials informatics.☆320Jul 11, 2026Updated 2 weeks ago
- 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.
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 8 months ago
- open data sets for machine learning pertaining to porous materials☆28Nov 28, 2023Updated 2 years ago
- ☆11Jun 8, 2026Updated last month
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- ☆20May 7, 2024Updated 2 years ago
- Machine learning guided optimal composition selection for high strength Niobium alloy☆12May 30, 2023Updated 3 years ago
- A browser-based visualization of chemistry papers, specifically morphology, material, and chemical data extracted from them. The UI was m…☆10Jun 21, 2022Updated 4 years ago