CitrineInformatics / gemd-pythonLinks
Python binding for Citrine's GEMD data model
☆13Updated 7 months ago
Alternatives and similar repositories for gemd-python
Users that are interested in gemd-python are comparing it to the libraries listed below
Sorting:
- A graph database tool for experimental data in materials science and chemistry.☆18Updated 5 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 6 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 11 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- An overview over chemical datasets and where to find them☆17Updated last year
- ☆20Updated last year
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Updated 8 months ago
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆11Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- This repository contains organizational notes and details for the CECAM MADICES workshop, 7th-9th February 2022.☆13Updated 3 years ago
- Training materials☆22Updated 5 years ago
- ☆9Updated last year
- Codebase to drive the Perovskite Automated Spin Coat Assembly Line (PASCAL) in the Fenning research group.☆15Updated 2 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Predict materials properties using only the composition information!☆17Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- ☆25Updated 7 months ago
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆24Updated 2 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 6 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 8 months ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆30Updated last week
- A program to automatically generate volcano plots for catalysis.☆13Updated 6 months ago
- ☆16Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 2 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated last year
- ☆10Updated last week
- Mirror of http://zeoplusplus.org/☆9Updated 7 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- ☆17Updated 2 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year