[npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
☆76Feb 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☆60Sep 26, 2025Updated 11 months ago
- ☆16Nov 29, 2023Updated 2 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 6 months ago
- Official implementation of DeepDFT model☆90Feb 28, 2023Updated 3 years 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.
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated last month
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 7 months ago
- [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☆26Mar 17, 2025Updated 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…☆29Sep 19, 2024Updated 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 2 years ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆17Dec 5, 2023Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆29Sep 11, 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.
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 2 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆21Dec 4, 2025Updated 9 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 5 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 2 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- ☆18Feb 26, 2026Updated 6 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- 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.
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆169Updated this week
- ☆25Nov 1, 2024Updated last year
- Implementation of the Euclidean fast attention (EFA) algorithm☆105Jan 7, 2026Updated 8 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 11 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 4 months ago
- 🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction☆32Dec 6, 2025Updated 9 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆412Sep 15, 2026Updated last week
- ☆24Mar 18, 2024Updated 2 years ago
- ☆17Apr 22, 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.
- Compute neighbor lists for atomistic systems☆85Sep 10, 2026Updated 2 weeks ago
- ☆43Sep 14, 2026Updated last week
- Computing representations for atomistic machine learning☆83Jul 22, 2026Updated 2 months ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆435Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 2 months ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆42Updated this week
- A cellular automaton for simulation solid state reactions☆20Sep 14, 2026Updated last week