Generate and predict molecular electron densities with Euclidean Neural Networks
☆49Sep 22, 2023Updated 2 years ago
Alternatives and similar repositories for equivariant_electron_density
Users that are interested in equivariant_electron_density are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official implementation of DeepDFT model☆90Feb 28, 2023Updated 3 years ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆17Dec 5, 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
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆45Updated this week
- Computing representations for atomistic machine learning☆82Jul 22, 2026Updated last month
- 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.
- ☆43Updated this week
- Rotation of spherical harmonics using Wigner-D matrices☆17May 20, 2025Updated last year
- NequIP is a code for building E(3)-equivariant interatomic potentials☆957Aug 16, 2026Updated 2 weeks ago
- Higher order equivariant graph neural networks for 3D point clouds☆49Jun 27, 2023Updated 3 years ago
- ☆11Feb 2, 2024Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated 3 weeks 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.
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- E(3) Steerable Graph Neural Network☆128Feb 10, 2023Updated 3 years ago
- ☆15Jan 30, 2022Updated 4 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 3 years ago
- A collection of QM data for training potential functions☆202Feb 25, 2026Updated 6 months ago
- Generate isosurface from density data☆15Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆16Jul 3, 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.
- Alchemical machine learning interatomic potentials☆38Nov 8, 2024Updated last year
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆26Oct 27, 2023Updated 2 years ago
- 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
- Training neural network potentials☆482Aug 14, 2026Updated 2 weeks ago
- PySCF with auto-differentiation☆113Updated this week
- Many-body dispersion library☆66Aug 23, 2026Updated last week
- Pytorch differentiable molecular dynamics☆188Sep 5, 2022Updated 3 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 11 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆13Aug 24, 2026Updated last week
- 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.
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆199Jul 21, 2026Updated last month
- add the influence of external field to REANN model☆30Sep 20, 2024Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- Implementation of a machine learned density functional☆38Jun 17, 2024Updated 2 years ago