Code for Graph Neural Networks for computational materials science
☆25Mar 6, 2026Updated 7 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:
- Prediction of phonon properties using e3nn☆11Mar 30, 2026Updated 7 months ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Jan 3, 2025Updated last year
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆34Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Oct 19, 2026Updated last week
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated 2 months 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.
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 8 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 5 months ago
- VASP Integrated Supporting Environment☆29Sep 17, 2026Updated last month
- A python library for calculating materials properties from the PES☆157Updated this week
- A Python module implemented in Rust for Phonopy☆11Oct 2, 2026Updated 3 weeks ago
- A cellular automaton for simulation solid state reactions☆20Oct 20, 2026Updated last week
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆17Oct 2, 2026Updated 3 weeks ago
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A tool for finding optimized SQS structures tool written in C++☆80Updated this week
- A package to compute the heat flux for MACE machine-learned force fields☆12Sep 12, 2026Updated last month
- Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function☆11Aug 20, 2024Updated 2 years ago
- A repository for the LLM-Prop implementation☆57Jan 31, 2026Updated 8 months ago
- Machine-learning-driven VASP interface using MACE potentials☆52Sep 26, 2026Updated last month
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials☆25Oct 14, 2026Updated 2 weeks ago
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated 2 months ago
- This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCA…☆14Jun 30, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A lightweight Python package for calculating descriptors of chemical bonding and local electronic structure from Wannier functions.☆13Oct 20, 2026Updated last week
- Tensor Atomic/Edge Cluster Expansion☆75Updated this week
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Oct 16, 2026Updated 2 weeks ago
- Atom-JEPA: Joint-Embedding Predictive Architecture for 3D Atomistic Systems☆12Oct 7, 2026Updated 3 weeks ago
- Pymatgen Core☆29Updated this week
- Grand canonical optimization of grain boundary phases.☆34Jul 6, 2026Updated 3 months ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆13Jun 22, 2023Updated 3 years ago
- An application for generating customizable slabs and interfaces for first-principles simulations.☆12Aug 26, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Estimate the thermal conductivity using empirical models☆13Mar 19, 2021Updated 5 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 10 months ago
- ☆14Mar 19, 2025Updated last year
- 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
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 8 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆128Updated this week
- Machine Learned Interatomic Potential Tools☆25Updated this week