Code for Graph Neural Networks for computational materials science
☆24Mar 6, 2026Updated 5 months ago
Alternatives and similar repositories for GNN-materials
Users that are interested in GNN-materials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆32Jun 8, 2026Updated 2 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Jan 3, 2025Updated last year
- Automation software for calculating anharmonic phonon properties☆27Aug 19, 2026Updated last week
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 6 months 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.
- A python library for calculating materials properties from the PES☆150Aug 11, 2026Updated 2 weeks ago
- VASP Integrated Supporting Environment☆29May 14, 2026Updated 3 months ago
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 months ago
- A tool for finding optimized SQS structures tool written in C++☆77Aug 12, 2026Updated 2 weeks ago
- Machine-learning-driven VASP interface using MACE potentials☆51Aug 8, 2026Updated 3 weeks ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆17Updated this week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- Pymatgen Core☆25Aug 21, 2026Updated last 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.
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated last month
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- A repository for the LLM-Prop implementation☆57Jan 31, 2026Updated 6 months ago
- Grand canonical optimization of grain boundary phases.☆33Jul 6, 2026Updated last month
- Machine Learned Interatomic Potential Tools☆25Updated this week
- Machine Learning for Catalyst Design and Discovery☆20Jul 9, 2019Updated 7 years ago
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆23May 1, 2025Updated last year
- Reproduction of CGCNN for predicting material properties☆28Aug 5, 2026Updated 3 weeks ago
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆30Aug 15, 2026Updated 2 weeks ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 5 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Aug 5, 2026Updated 3 weeks ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 3 months ago
- ☆14Dec 14, 2024Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 2 months ago
- MCMC-based algorithm for sampling surface reconstructions☆45Mar 1, 2026Updated 5 months ago
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆14Sep 10, 2025Updated 11 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- Library for Crystal Symmetry in Rust☆77Updated this week
- 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.
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Jul 31, 2026Updated 3 weeks ago
- A cellular automaton for simulation solid state reactions☆18Jul 13, 2026Updated last month
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆21Jun 14, 2026Updated 2 months ago
- Generator of polynomial machine learning potentials☆22Updated this week
- ☆33Jul 14, 2024Updated 2 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆15Jan 22, 2019Updated 7 years ago
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆16Aug 3, 2026Updated 3 weeks ago