A JAX library for Density Functional Theory.
☆56Nov 25, 2025Updated 5 months ago
Alternatives and similar repositories for d4ft
Users that are interested in d4ft 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
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆112Feb 13, 2024Updated 2 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆48Apr 20, 2026Updated 2 weeks ago
- Automatic Functional Differentiation in JAX☆85Sep 18, 2025Updated 7 months ago
- 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.
- PySCF with auto-differentiation☆96Apr 28, 2026Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆25Nov 7, 2025Updated 5 months ago
- 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 10 months ago
- J. Comp. Chem. 2020, 41, 790-799☆12Nov 21, 2019Updated 6 years ago
- A library combining solid quantum Monte Carlo and neural network.☆53Dec 10, 2024Updated last year
- Implementation of various equivariant models in JAX☆19Apr 12, 2024Updated 2 years ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆16Dec 5, 2023Updated 2 years ago
- ☆121Jun 9, 2025Updated 10 months 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.
- E(n) Equivariant GNN in jax☆14Aug 31, 2023Updated 2 years ago
- libDMET with quantum computing chemistry solvers of UCCSD☆16Apr 19, 2023Updated 3 years ago
- Finite element methods for electronic structure calculations on small systems☆42Oct 26, 2025Updated 6 months ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Aug 21, 2024Updated last year
- Pseudopotential Studio☆21May 6, 2021Updated 4 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Apr 27, 2026Updated last week
- Reading Group @ DMG☆11Nov 15, 2018Updated 7 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- Tidy autoregressive inference in JAX☆15Sep 1, 2025Updated 8 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A massively parallel library for computing the functions of sparse matrices.☆26Nov 20, 2025Updated 5 months ago
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆20Mar 8, 2026Updated last month
- Differentiable interface to Firedrake for JAX☆15Feb 28, 2021Updated 5 years ago
- ☆11Mar 13, 2021Updated 5 years ago
- nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset☆233Apr 17, 2026Updated 2 weeks ago
- Official code repository of paper Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency.☆20Jan 18, 2025Updated last year
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆13Jun 22, 2023Updated 2 years ago
- plane wave basis set density functional thoery code☆19Mar 29, 2026Updated last month
- ☆18Jul 20, 2025Updated 9 months 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.
- ☆22Mar 18, 2024Updated 2 years ago
- JAX bindings to the Flatiron Institute Non-uniform Fast Fourier Transform (FINUFFT) library☆131Updated this week
- Ab-initio simulation of interacting fermions with equivariant normalizing flow.☆34Oct 23, 2022Updated 3 years ago
- ☆16Jan 22, 2026Updated 3 months ago
- projected entangled pair of states (PEPS), the quantum version☆25Apr 1, 2025Updated last year
- Flexible, general-purpose VMC framework, built on JAX.☆32Apr 27, 2026Updated last week
- A JAX based package designed for efficient second order operators (e.g., laplacian) computation.☆75Mar 15, 2024Updated 2 years ago