Zhang-Zhiyuan-zzy / hotpotView external linksLinks
A python package designed to communicate among various chemical and materials calculational tools
☆15Dec 8, 2025Updated 2 months ago
Alternatives and similar repositories for hotpot
Users that are interested in hotpot are comparing it to the libraries listed below
Sorting:
- ☆10Mar 25, 2023Updated 2 years ago
- Deep learning model for predicting adsorption isotherms of MOFs☆16Oct 5, 2022Updated 3 years ago
- ☆15Sep 14, 2023Updated 2 years ago
- Bayesian optimization used for kuka workflow☆20Mar 21, 2023Updated 2 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Oct 4, 2023Updated 2 years ago
- Using the CGCNN transfer learning model to pridict the voltages of many kinds of metal-ion battery electrodes☆11Aug 23, 2022Updated 3 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Sep 8, 2023Updated 2 years ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 3 months ago
- Molecular Crystal Representation from Transformer☆15Dec 19, 2024Updated last year
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 years ago
- 【yinglish】淫语翻译机！现以 Perl 版呈现！☆13Dec 13, 2021Updated 4 years ago
- Computational materials design, with less code.☆13Jan 5, 2026Updated last month
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆60Sep 10, 2023Updated 2 years ago
- ChemPile project☆19Jul 31, 2025Updated 6 months ago
- CNN-based identification of defective solar cells in electroluminescence imagery☆13Jun 27, 2022Updated 3 years ago
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆15Oct 6, 2022Updated 3 years ago
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- Shared repo for trajectory analysis and infrastructure development☆23Feb 21, 2024Updated last year
- ☆20Nov 19, 2025Updated 2 months ago
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- A molecule viewer with cavity computation☆16May 21, 2025Updated 8 months ago
- WOS（web of science）网站文献爬取工具☆19Sep 7, 2018Updated 7 years ago
- ☆18Feb 1, 2023Updated 3 years ago
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 8 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15May 30, 2022Updated 3 years ago
- ☆19Jul 1, 2023Updated 2 years ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Apr 5, 2025Updated 10 months ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆21Aug 28, 2025Updated 5 months ago
- python multiple-tau correlation algorithm☆22Jun 27, 2024Updated last year
- 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
- Polymer property prediction with GNNs and deep set learning.☆28May 31, 2023Updated 2 years ago
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆26Mar 8, 2025Updated 11 months ago
- C++ bindings for LAPACK (Linear Algebra Package).☆18Sep 13, 2023Updated 2 years ago
- ☆19Jun 29, 2017Updated 8 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated last year