XanaduAI / GradDFTLinks
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
☆107Updated last year
Alternatives and similar repositories for GradDFT
Users that are interested in GradDFT are comparing it to the libraries listed below
Sorting:
- PySCF with auto-differentiation☆87Updated last week
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆62Updated 6 months ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 3 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆118Updated 3 years ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆69Updated last year
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆29Updated 5 months ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- Python library for real space quantum Monte Carlo☆95Updated this week
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Updated 3 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆36Updated last week
- Pretrained model for molecular wavefunctions☆44Updated 3 months ago
- A library combining solid quantum Monte Carlo and neural network.☆46Updated 10 months ago
- Calculate observables from neural network-based VMC (NN-VMC).☆17Updated 6 months ago
- ☆100Updated 4 months ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆97Updated last month
- Compute neighbor lists for atomistic systems☆60Updated 2 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆76Updated last week
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- ☆55Updated last year
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆87Updated 2 weeks ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated 3 weeks ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆140Updated last week
- plane wave basis set density functional thoery code☆19Updated 5 months ago
- MESS: Modern Electronic Structure Simulations☆39Updated last month
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆31Updated 6 months ago
- Exchange correlation functionals translated from libxc to jax☆46Updated 7 months ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated 2 weeks ago