InfOmics / RI-DS
A subgraph isomorphism algorithm.
β13Updated 4 years ago
Alternatives and similar repositories for RI-DS:
Users that are interested in RI-DS are comparing it to the libraries listed below
- RI is a general purpose algorithm for one-to-one exact subgraph isomorphism problem maintaining topological constraints.β19Updated 2 years ago
- π¦ DISCOTRESS π¦ is a software package to simulate and analyse the dynamics on arbitrary Markov chainsβ25Updated 3 years ago
- Atomic Structure Generation from Reconstructing Structural Fingerprintsβ15Updated 2 years ago
- Computational Chemistryβ19Updated 5 years ago
- Algorithms for fast alignment of structures in finite and periodic systems.β12Updated 2 years ago
- Graph Learning over Macromolecule Representationsβ21Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentialsβ36Updated 2 years ago
- Nearest neighbor tight-binding estimation of band structures of bulk and nano-ribbon (Armchair and Zigzag) graphene.β11Updated 4 years ago
- Topological Analysis for Molecular Systemsβ17Updated 6 years ago
- Statistical mechanics models such as random cluster models, random growth models and related processes.β12Updated 3 months ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-bβ¦β40Updated 2 weeks ago
- Path integral based convolution and poolingβ29Updated 2 years ago
- Huxel: Huckel model + JAX (parameter optimization)β10Updated 2 years ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"β36Updated 2 years ago
- quantum chemistry common driver and databasesβ16Updated 2 years ago
- Codes for translating structural defects to atomic propertiesβ14Updated 2 years ago
- MCMC-based algorithm for sampling surface reconstructionsβ28Updated 2 weeks ago
- Essential Cheminformaticsβ22Updated 14 years ago
- A JAX library for Density Functional Theory.β53Updated 2 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization libraryβ17Updated last year
- Supplementary scripts for Z1+ usersβ11Updated last week
- N-Dimensional MD engine with symmetry group constraints written in Cβ47Updated 9 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput executionβ¦β13Updated last year
- Python package for generating Markov state modelsβ18Updated 2 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.β25Updated 2 years ago
- Repository for Autobahn: Automorphism Based Graph Neural Networksβ29Updated 3 years ago
- Tensorflow implementation of message passing neural networks for molecules and materialsβ12Updated 5 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.β17Updated this week
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.β22Updated last week
- e3nn tutorial for Materials Research Society Fall Meeting 2021β12Updated 3 years ago