[npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
☆74Feb 21, 2025Updated last year
Alternatives and similar repositories for charge3net
Users that are interested in charge3net are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 8 months ago
- Official implementation of DeepDFT model☆90Feb 28, 2023Updated 3 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆17Dec 5, 2023Updated 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.
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- Pure C implementation of e3nn☆25Mar 17, 2025Updated last year
- ☆15Nov 29, 2023Updated 2 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated last year
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆28Sep 19, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆19Dec 4, 2025Updated 6 months ago
- Reproduction of CGCNN for predicting material properties☆27Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Python interface for the zeo++ package☆18Jun 1, 2026Updated 2 weeks ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Compute neighbor lists for atomistic systems☆82Updated this week
- Implementation of the Euclidean fast attention (EFA) algorithm☆99Jan 7, 2026Updated 5 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆151Jun 7, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆386Feb 19, 2026Updated 3 months ago
- ☆23Mar 18, 2024Updated 2 years ago
- ORB forcefield models from Orbital Materials☆596Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 7 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.
- Computing representations for atomistic machine learning☆82Jun 2, 2026Updated last week
- ☆42Jun 1, 2026Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆47Apr 27, 2026Updated last month
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 weeks ago
- ☆23Oct 8, 2025Updated 8 months ago
- A python library for calculating materials properties from the PES☆143Jun 8, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆104Jan 28, 2026Updated 4 months ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆16Dec 18, 2025Updated 5 months ago
- ☆25Nov 1, 2024Updated last year
- 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.
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆74Nov 2, 2024Updated last year
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆232Updated this week
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆50Updated this week
- A collection of files related to machine learning force fields☆23Oct 25, 2023Updated 2 years ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,234Updated this week
- train and use graph-based ML models of potential energy surfaces☆124May 7, 2026Updated last month
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago