This is the code of KA-GNN
☆95Apr 1, 2026Updated 2 months ago
Alternatives and similar repositories for KA-GNN
Users that are interested in KA-GNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆17Feb 6, 2025Updated last year
- The code for SCAGE.☆21Nov 30, 2025Updated 6 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆26May 26, 2026Updated 3 weeks ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- 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.
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆98Jun 10, 2026Updated last week
- Reproduction of CGCNN for predicting material properties☆27Jun 11, 2026Updated last week
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆16Updated this week
- Basic sanity checks for MOFs.☆35Apr 13, 2026Updated 2 months ago
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆22Jan 21, 2021Updated 5 years ago
- ☆17Feb 5, 2024Updated 2 years ago
- 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
- ☆12Feb 2, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Design of metal-organic frameworks using deep dreaming approaches☆21Dec 2, 2025Updated 6 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Jun 5, 2026Updated 2 weeks ago
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆28Mar 8, 2025Updated last year
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆44May 14, 2026Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 8 months ago
- Code for Slow Transition to Low-Dimensional Chaos in Heavy-Tailed Recurrent Neural Networks (NeurIPS 2025)☆20Mar 16, 2026Updated 3 months ago
- Imperial Chemistry department's introduction to programming using Python☆10Jun 7, 2025Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆20Sep 3, 2025Updated 9 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆26Aug 20, 2025Updated 9 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆53Jun 10, 2026Updated last week
- ☆34Jul 14, 2024Updated last year
- Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.☆13May 16, 2026Updated last month
- Python interface for the zeo++ package☆18Jun 1, 2026Updated 2 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Jun 8, 2026Updated last week
- Efficient non-linear PCA through kernel PCA with the Nyström method☆13May 19, 2023Updated 3 years ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 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.
- Flexible storage of chemical topology for molecular simulation☆70Jun 9, 2026Updated last week
- NMR structure elucidation☆24Jun 16, 2025Updated last year
- GPU Monte Carlo Simulation Code with a taste of RASPA☆91Jun 8, 2026Updated last week
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆30Jun 8, 2026Updated last week
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Learnable Global Pooling Layers Based on Regularized Optimal Transport (ROT)☆16Mar 17, 2024Updated 2 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago