Repository for links to software packages and databases used in deep-learning applications for materials science
☆152May 2, 2025Updated last year
Alternatives and similar repositories for dlmatreview
Users that are interested in dlmatreview are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deep learning framework for atomistic image data☆37Aug 25, 2025Updated last year
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Feb 4, 2026Updated 8 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆334Aug 25, 2025Updated last year
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆76Oct 29, 2025Updated last year
- About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/…☆403Aug 25, 2025Updated last year
- 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.
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆97Jul 10, 2025Updated last year
- Project to setup and analyze interface calculations using density functional theory.☆26Feb 27, 2026Updated 8 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- ☆12Oct 21, 2024Updated 2 years ago
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆88Dec 17, 2024Updated last year
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆104Jan 13, 2026Updated 9 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆47Aug 20, 2024Updated 2 years ago
- Twin-deep neural network for semi-supervised learning of materials properties☆12Feb 1, 2023Updated 3 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆380Aug 14, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆16Aug 5, 2022Updated 4 years ago
- Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry☆88Jan 22, 2026Updated 9 months ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Jan 3, 2025Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆899Sep 6, 2021Updated 5 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆24Mar 3, 2023Updated 3 years ago
- ☆12Sep 26, 2026Updated last month
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years ago
- ☆12Feb 3, 2025Updated last year
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 7 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Data mining for materials science☆623Oct 26, 2026Updated last week
- CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials. (AAAI-2023)☆32Jan 15, 2025Updated last year
- Predict materials properties using only the composition information!☆18Jun 4, 2025Updated last year
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆290Jun 1, 2026Updated 5 months ago
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)☆13May 3, 2024Updated 2 years ago
- Tools for implementing and consuming OPTIMADE APIs in Python☆92Oct 26, 2026Updated last week
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆222Apr 26, 2023Updated 3 years ago
- Material Science Aware Language Model☆142Dec 25, 2025Updated 10 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 10 months ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 13 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- ☆24Jul 27, 2022Updated 4 years ago
- Convert SMILES (chemical structure) to one-hot matrix.☆10Jan 27, 2021Updated 5 years ago
- The Materials Project Workshop Curriculum☆122Mar 1, 2023Updated 3 years ago
- ☆27Apr 4, 2024Updated 2 years ago