A JAX-based Differentiable Density Functional Theory Framework for Materials
☆45Mar 18, 2026Updated last week
Alternatives and similar repositories for jrystal
Users that are interested in jrystal 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☆52Mar 24, 2025Updated last year
- plane wave basis set density functional thoery code☆19May 26, 2025Updated 10 months ago
- A JAX library for Density Functional Theory.☆55Nov 25, 2025Updated 4 months ago
- Nomalizing flows for orbita-free DFT☆11Sep 20, 2024Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 7 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- PyTorch-based auto-differentiable orbital-free density functional theory package☆13Mar 19, 2024Updated 2 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆113Feb 13, 2024Updated 2 years ago
- ☆11Sep 16, 2024Updated last year
- Automatic Functional Differentiation in JAX☆82Sep 18, 2025Updated 6 months ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated 11 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 7 months ago
- The core of the SEAMM environment and graphical interface.☆15Mar 19, 2026Updated last week
- MESS: Modern Electronic Structure Simulations☆43Sep 26, 2025Updated 6 months ago
- 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.
- Tools for geometric learning☆12Sep 26, 2025Updated 6 months ago
- ☆13Sep 19, 2023Updated 2 years ago
- A Python library for polymerization kinetics and related chemical engineering calculations.☆18Mar 13, 2026Updated 2 weeks ago
- Qbox public repository☆39Apr 24, 2025Updated 11 months ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated last month
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Mar 14, 2026Updated last week
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆13Nov 6, 2012Updated 13 years ago
- Neural force field learning toolkit☆14Dec 22, 2025Updated 3 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆58Feb 6, 2026Updated last month
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆194Feb 5, 2026Updated last month
- an environment based on XLA for deep learning compiler optimization research.☆24Mar 7, 2023Updated 3 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Mar 20, 2026Updated last week
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- ☆12Jan 10, 2023Updated 3 years ago
- A collection of lectures and tutorials☆24Jun 14, 2024Updated last year
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆18May 31, 2022Updated 3 years ago
- ☆15Mar 3, 2026Updated 3 weeks 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.
- A collection of graph neural networks implementations in JAX☆35Nov 28, 2023Updated 2 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Aug 21, 2024Updated last year
- ☆15Jan 30, 2022Updated 4 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆61Updated this week
- Equivariant machine learning interatomic potentials in JAX.☆90Feb 10, 2026Updated last month
- A Quadratic Unconstrained Binary Optimization (QUBO) solver library using quantum and classical approaches☆19Updated this week
- ☆11Aug 29, 2022Updated 3 years ago