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♾️.☆16Dec 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)☆43Apr 24, 2026Updated last week
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆19Apr 23, 2026Updated last week
- 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☆80Apr 2, 2026Updated last month
- Rotation of spherical harmonics using Wigner-D matrices☆17May 20, 2025Updated 11 months ago
- ☆42Updated this week
- Higher order equivariant graph neural networks for 3D point clouds☆47Jun 27, 2023Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆900Apr 21, 2026Updated last week
- ☆12Feb 2, 2024Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Feb 25, 2026Updated 2 months ago
- E(3) Steerable Graph Neural Network☆128Feb 10, 2023Updated 3 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆73Feb 21, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆40Dec 17, 2024Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- ☆15Jan 30, 2022Updated 4 years ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- A collection of QM data for training potential functions☆195Feb 25, 2026Updated 2 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆17Jul 3, 2025Updated 9 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆27Sep 19, 2024Updated last year
- Training neural network potentials☆474Mar 31, 2026Updated last month
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆25Oct 27, 2023Updated 2 years ago
- PySCF with auto-differentiation☆96Updated this week
- Particle-mesh based calculations of long-range interactions in JAX☆27Apr 18, 2026Updated 2 weeks ago
- Pytorch differentiable molecular dynamics☆186Sep 5, 2022Updated 3 years ago
- Many-body dispersion library☆61Oct 31, 2025Updated 6 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆192Apr 7, 2026Updated 3 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 3 months ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- Build neural networks for machine learning force fields with JAX☆136Jun 2, 2025Updated 11 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆87May 6, 2022Updated 3 years ago
- Implementation of a machine learned density functional☆37Jun 17, 2024Updated last year