Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals and analysing crystal databases using machine-learning.
☆15Nov 18, 2024Updated last year
Alternatives and similar repositories for chic
Users that are interested in chic are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17Mar 24, 2025Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Apr 29, 2026Updated 2 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 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.
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 10 months ago
- ☆24Jul 27, 2022Updated 3 years ago
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 4 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆29May 30, 2026Updated last month
- The TurboGAP code☆21Jul 3, 2026Updated 2 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Dec 17, 2022Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Illustrating how to publish battery data☆13May 27, 2025Updated last year
- ☆24Dec 15, 2025Updated 7 months ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Mar 20, 2022Updated 4 years ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 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.
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Aug 28, 2022Updated 3 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated 2 years ago
- Porosity analysis tool☆19Oct 22, 2021Updated 4 years ago
- Moment Invariants Local Atomic Descriptor☆35Aug 20, 2024Updated last year
- ☆19Jun 29, 2017Updated 9 years ago
- Automated calculation of cavity in molecular cages☆27Dec 7, 2025Updated 7 months ago
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Python binding for Citrine's GEMD data model☆13Mar 25, 2026Updated 3 months 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.
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago
- Simmate: a full-stack framework for chemistry research.☆37Updated this week
- Source code for the https://workflows.community website☆17Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated last month
- This repository contains organizational notes and details for the CECAM MADICES workshop, 7th-9th February 2022.☆13Feb 22, 2022Updated 4 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆23Aug 27, 2024Updated last year