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Starred repositories
pyclustering is a Python, C++ data mining library.
Molecular conformer generation using enhanced sampling methods
Code and data for detecting geometric anomalies using persistent homology
Hierarchical Generation of Molecular Graphs using Structural Motifs
Representation Learning on Topological Domains
automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS
Visualize vibrational modes from VASP calculations
SO3krates and Universal Pairwise Force Field for Molecular Simulation
This package contains tools for setting up hybrid-topology FE calculations
This repository is dedicated to the publication "Fast and Robust Modeling of Lanthanide- and Actinide-Containing Complexes, Biomolecules, and Molecular Crystals with the extended GFN-FF model".
Applications of Forman Ricci Curvature for Biomolecular Data Analysis
A Python package for processing molecules with RDKit in scikit-learn
Parameter/topology editor and molecular simulator
Geometry optimization code that includes the TRIC coordinate system
PyTorch Extension Library of Optimized Graph Cluster Algorithms
An interactive structure/property explorer for materials and molecules
Python port of R's Comprehensive Dynamic Time Warp algorithms package
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations
cp2k-2-deepmdkit (c2d): A comprehensive tool for converting cp2k output to DeepMD-kit input
Python wrapper around C++ utility to compute local geometric features of a point cloud