A knowledge graph unifying computational and experimental data for MOFs
☆44Nov 14, 2025Updated 4 months ago
Alternatives and similar repositories for MOF_ChemUnity
Users that are interested in MOF_ChemUnity are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- The largest KG for material science☆29Nov 14, 2024Updated last year
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- ☆15Sep 14, 2023Updated 2 years ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆140Mar 3, 2026Updated 3 weeks ago
- Base image providing dependencies for ASKCOS Docker images☆12Jun 14, 2024Updated last year
- ☆13Apr 12, 2022Updated 3 years ago
- Variational Autoencoder (VAE)-based molecular SMILES string generator☆15Apr 23, 2025Updated 11 months ago
- MCP tools to connect LLMs and ABACUS jobs☆19Mar 13, 2026Updated last week
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago
- ☆15May 8, 2024Updated last year
- Chemist AI Agent for Rational Inverse Design of Materials☆43Mar 10, 2025Updated last year
- ☆16Feb 3, 2025Updated last year
- Universal Transfer Learning in Porous Materials, including MOFs.☆119Jun 20, 2024Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated last year
- Molecular generation using diffusion models and autoregressive transformer models☆18Jan 7, 2026Updated 2 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆11Sep 8, 2023Updated 2 years ago
- Released code for ICDM 2016 Budgeted Batch Bayesian Optimization☆10Feb 11, 2019Updated 7 years ago
- Wu Peihao's obsidian settings based on RainBell☆16Apr 19, 2023Updated 2 years ago
- 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
- Repository for the paper "Bayesian Model Selection of Lithium-Ion Battery Models via Bayesian Quadrature"☆14Apr 3, 2024Updated last year
- Dashboard to explore CoRE MOF database☆13Jul 5, 2020Updated 5 years ago
- ☆20Feb 16, 2024Updated 2 years ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Applying Machine Learning methodologies in search of novel MOF's and battery materials.☆13May 31, 2023Updated 2 years ago
- Reinforcement Learning for Improving Chemical Reaction Performance☆14Aug 26, 2025Updated 6 months ago
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆24Feb 4, 2026Updated last month
- code for BINOCULARS and Multi-Step BO☆12Dec 7, 2020Updated 5 years ago
- An open project initiated by the DeepModeling community focused on constructing intelligent agents for scientific research. It is committ…☆38Jul 24, 2025Updated 8 months ago
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆21Jun 24, 2025Updated 9 months ago
- ☆20Nov 19, 2025Updated 4 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 4 months ago
- Bayesian Active Learning with Fully Bayesian Gaussian Processes☆14Sep 29, 2022Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Apr 1, 2024Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated 11 months ago
- 北京大学博士后研究工作报告 LaTeX 模板☆22Mar 13, 2023Updated 3 years ago
- Skew Gaussian Processes by Alessio Benavoli, Dario Azzimonti and Dario Piga☆16Aug 5, 2025Updated 7 months ago