Pinned Repositories
AniSOAP
Library for computing anisotropy extension to SOAP descriptors
unsupervised-ml
This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"
chemiscope
An interactive structure/property explorer for materials and molecules
kernel-tutorials
A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
anisoap
Pythonic implementation of Anisotropic SOAP Descriptors
ase
Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase
chemiscope
An interactive structure/property explorer for materials and molecules
mlip_dr
Tutorial Notebooks for MLIP Workshop, Nov 2021
signac
Manage large and heterogeneous data spaces on the file system.
scikit-matter
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
rosecers's Repositories
rosecers/mlip_dr
Tutorial Notebooks for MLIP Workshop, Nov 2021
rosecers/anisoap
Pythonic implementation of Anisotropic SOAP Descriptors
rosecers/ase
Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase
rosecers/chemiscope
An interactive structure/property explorer for materials and molecules
rosecers/signac
Manage large and heterogeneous data spaces on the file system.
rosecers/signac-docs
Documentation for the signac framework.
rosecers/nice
rosecers/rosecers.github.io
rosecers/scikit-learn
scikit-learn: machine learning in Python
rosecers/signac-flow
Workflow management for signac-managed data spaces.
rosecers/tricyclic_glasses