Python and Fortran Numerical Implementations of the Polya Enumeration Theorem
☆12Nov 9, 2016Updated 9 years ago
Alternatives and similar repositories for polya
Users that are interested in polya are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Dec 28, 2023Updated 2 years ago
- Spacegroup finder. Includes symmetry-related routines for cluster expansion and other codes that rely on symmetries of lattices and cryst…☆12Dec 30, 2022Updated 3 years ago
- Interactive tutorials for the PIMD Massive Open Online Course☆24Aug 2, 2023Updated 2 years ago
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- ☆13Feb 20, 2024Updated 2 years ago
- feyngen and feyncop - Two programs for calculations with Feynman graphs☆21Jan 28, 2025Updated last year
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- ChemPile project☆19Jul 31, 2025Updated 7 months ago
- The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."☆11May 28, 2025Updated 9 months ago
- A library to align rigid molecules and clusters☆12Mar 17, 2026Updated last week
- ☆88Oct 9, 2025Updated 5 months ago
- Python implementation of an extension of the Kolmogorov-Smirnov test for multivariate samples☆13Aug 6, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆20Oct 10, 2024Updated last year
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆16Nov 14, 2025Updated 4 months ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆41Oct 22, 2025Updated 5 months ago
- Statistical Mechanics on Lattices☆94Mar 14, 2026Updated last week
- Counterfactual Inference by Machine Learning and Attribution Models☆15Aug 24, 2023Updated 2 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated last month
- vCard Import and Export for The Insidious Big Brother Database (BBDB)☆21Apr 21, 2010Updated 15 years ago
- Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"☆13Jul 18, 2025Updated 8 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- APEX: Alloy Properties EXplorer using simulations☆42May 7, 2025Updated 10 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆57Feb 23, 2026Updated last month
- Repo for the paper "Exploiting redundancy in large materials datasets for efficient machine learning with less data"☆11Sep 23, 2024Updated last year
- LODA Programs for Integer Sequences☆38Updated this week
- High-throughput simulation for crystalline interfaces☆18Jan 22, 2026Updated 2 months ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- ☆11Jan 17, 2025Updated last year
- The source code of PGD-VAE☆12Dec 8, 2022Updated 3 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆22Jun 28, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- MDjeep -- a software tool for Distance Geometry☆13Aug 19, 2024Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated last month
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆29Oct 2, 2025Updated 5 months ago
- Molecular frequency-dependent response properties for arbitrary operators☆11Updated this week
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 4 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Feb 16, 2026Updated last month