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3dsc

Repo for the paper publishing the superconductor database with 3D crystal structures.

ada-option-processor

Command line option processing for Ada

ada-spark-experiments

api

az3

Ada binding to the Z3 Theorem Prover

ball

The Biochemical Algorithms Library

bibliophile

A set of simple Shell and Perl scripts to download bibliographic data and other metadata from open RESTful sites

bioinformatics

Tools for bioinformatics

cdk

The Chemistry Development Kit

cdk-build-util

Collection of auxiliary developer utilities used by the Chemistry Development Kit.

cif-ontology

Basic crystallography domain ontology based on EMMO and the CIF core dictionary.

cif_core

The IUCr CIF core dictionary

cml-tools

crystal-ada

d-star-trek

d*TREK source code (was previously hosted on GoogleCode)

decode-hall-symbol

Decode Hall symbols for crystallographic space groups

demonstration_dictionary

A repository for demonstrating the process of dictionary creation.

domain-crystallography

EMMO domain ontology to describe crystallography.

gnn-custom-dataset-example

A real-world example of creating custom datasets in PyTorch Geometric.

grammatiker

jabref

Graphical Java application for managing BibTeX and BibLaTeX (.bib) databases

journal-scrapers

Journal scraper definitions for the ContentMine framework

m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

metadata_extractors

A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials files

microcontrollers

micronucleus

ATTiny usb bootloader with a strong emphasis on bootloader compactness.

onnx_runtime

Ada binding to ONNX runtime

optical-isomers

optimade

Specification of a common REST API for access to materials databases

optimade-scripts