A python package designed to communicate among various chemical and materials calculational tools
☆15Sep 30, 2026Updated last week
Alternatives and similar repositories for hotpot
Users that are interested in hotpot are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular Crystal Representation from Transformer☆17Dec 19, 2024Updated last year
- ☆10Mar 25, 2023Updated 3 years ago
- ☆15Jul 22, 2026Updated 2 months ago
- ☆16Oct 8, 2023Updated 3 years ago
- Deep learning model for predicting adsorption isotherms of MOFs☆18Oct 5, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Bayesian optimization used for kuka workflow☆20Mar 21, 2023Updated 3 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 3 years ago
- Using the CGCNN transfer learning model to pridict the voltages of many kinds of metal-ion battery electrodes☆11Aug 23, 2022Updated 4 years ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- iRASPA for linux☆37Aug 18, 2026Updated last month
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆23Mar 20, 2022Updated 4 years ago
- Shared repo for trajectory analysis and infrastructure development☆26Feb 21, 2024Updated 2 years ago
- 【yinglish】淫语翻译机！现以 Perl 版呈现！☆13Dec 13, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Computational materials design, with less code.☆13Updated this week
- CNN-based identification of defective solar cells in electroluminescence imagery☆15Jun 27, 2022Updated 4 years ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆64Jul 2, 2026Updated 3 months ago
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆15Oct 6, 2022Updated 4 years ago
- ☆19Jun 29, 2017Updated 9 years ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 11 months ago
- C++ bindings for LAPACK (Linear Algebra Package).☆19Sep 13, 2023Updated 3 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 3 years ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆24Mar 3, 2023Updated 3 years ago
- ☆35Mar 12, 2020Updated 6 years ago
- ☆29Dec 29, 2022Updated 3 years ago
- A molecule viewer with cavity computation☆17Jul 29, 2026Updated 2 months ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Dec 1, 2022Updated 3 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆16Jul 19, 2015Updated 11 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆23Nov 13, 2021Updated 4 years ago
- ggplot2 extension to visualize persistent homology☆25Mar 9, 2026Updated 7 months ago
- ☆17Mar 25, 2025Updated last year
- 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.
- ☆25Sep 3, 2024Updated 2 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆49Apr 10, 2026Updated 5 months ago
- Heat capacity predictor for porous materials☆15Jun 13, 2024Updated 2 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆16May 30, 2022Updated 4 years ago
- ChemPile project☆19Jul 31, 2025Updated last year
- ☆17Apr 10, 2026Updated 5 months ago
- ☆20Jul 1, 2023Updated 3 years ago