tib.mdo

A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.

MathModDB is a database of mathematical models developed by the Mathematical Research Data Initiative (MaRDI). MathModDB defines a data model with classes (Mathematical Model, Mathematical Formulation, Research Field, Research Problem, Quantity [Kind], Computational Task, Publication), object properties/relations, data properties and annotation properties as an ontology. This ontology is populated with individuals/data from various fields of applied mathematics, making it a knowledge graph. [from homepage]

This is the Provenance Information for Materials Science (PRIMA) Ontology, version 3.0, aligned with PMDco v3 and based on BFO (Basic Formal Ontology). This complete module imports all PRIMA modules (core, data-analysis-lifecycle, dataset, experiment, and computational) in their v3.0 versions. [from https://purls.helmholtz-metadaten.de/prima/complete]

Deep learning library for Chemistry based on Tensorflow

E(3)-equivariant neural network interatomic potentials achieving DFT accuracy with up to 1000× less training data than invariant models, foundational architecture behind MACE and Allegro (Harvard, MIT, Nature Communications 2022)