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DScribe is a Python package for transforming atomic structures into fixed-size numerical fingerprints. These fingerprints are often called "descriptors" and they can be used in various tasks, including machine learning, visualization, similarity analysis, etc.
The main features of singroup/dscribe are: Representation Engineering.
Projects with overlapping indexed features include: cdk/cdk — CDK - The Chemical Development Kit. chemai-lab/molpipx — Differentiable version of Permutationally Invariant Polynomial (PIP) models in JAX and Rust. dilkins/tensoap — SA-GPR. drcassar/glasspy — GlassPy is a Python module for scientists working with glass materials. hachmannlab/chemml — ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and… capoe/benchml — BenchML is a machine-learning (ML) suite for rapid development and deployment of ML models. The library is geared…
Differentiable version of Permutationally Invariant Polynomial (PIP) models in JAX and Rust.
BenchML is a machine-learning (ML) suite for rapid development and deployment of ML models. The library is geared towards physical/chemical datasets and prediction settings. It implements transforms and provides plugins for a variety of atomistic and molecular descriptors, data filtering and…
