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

TRUE Simulation of a Graphene Slit Pore

Python Dynamic Mode Decomposition

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

Topological Deep Learning

A large-scale NOCS dataset.

Computing on Topological Domains

Implementation of the node2vec algorithm.

Python wrapper around C++ utility to compute local geometric features of a point cloud

TOpological Point Features: Node-Level Topological Representation Learning on Point Clouds

LAMMPS tutorials for Beginners