GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
☆113Feb 13, 2024Updated 2 years ago
Alternatives and similar repositories for GradDFT
Users that are interested in GradDFT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Exchange correlation functionals translated from libxc to jax☆53Mar 24, 2025Updated last year
- PySCF with auto-differentiation☆114Updated this week
- A JAX library for Density Functional Theory.☆56Nov 25, 2025Updated 9 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆124Mar 13, 2022Updated 4 years ago
- MESS: Modern Electronic Structure Simulations☆21Sep 24, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 7 months ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- jax library for E3 Equivariant Neural Networks☆234Apr 1, 2026Updated 5 months ago
- tools for graph-based machine-learning potentials in jax☆27Apr 9, 2024Updated 2 years ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- Benchmark data for density-functional theory method development.☆22Updated this week
- Pretrained model for molecular wavefunctions☆65Aug 24, 2026Updated 3 weeks ago
- Donostia Natural Orbital Functional Software☆30May 18, 2026Updated 4 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Apr 24, 2026Updated 4 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A Python software package for saddle point optimization and minimization of atomic systems.☆180Sep 2, 2026Updated 2 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆113Aug 10, 2026Updated last month
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 11 months ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated last month
- Compute neighbor lists for atomistic systems☆85Sep 10, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆107Jan 28, 2026Updated 7 months ago
- scalable molecular simulation☆143Apr 28, 2026Updated 4 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆108Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆79Updated this week
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆72Aug 21, 2024Updated 2 years ago
- ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)☆62Updated this week
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- Python library for real space quantum Monte Carlo☆101Aug 27, 2026Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in JAX☆30Aug 9, 2026Updated last month
- Skala exchange-correlation functional☆262Sep 12, 2026Updated last week
- Gold-Standard Chemical Database 138 (GSCDB138)☆43Sep 6, 2026Updated 2 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆52Apr 20, 2026Updated 5 months ago
- DeePMD-kit plugin for various graph neural network models☆56Updated this week
- A code to generate atomic structure with symmetry☆389Sep 9, 2026Updated last week
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 9 months ago
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- Deep learning quantum Monte Carlo for electrons in real space☆422Sep 11, 2026Updated last week
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆220Aug 31, 2026Updated 2 weeks ago