fishjojo / pyscfadLinks
PySCF with auto-differentiation
☆83Updated last week
Alternatives and similar repositories for pyscfad
Users that are interested in pyscfad are comparing it to the libraries listed below
Sorting:
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆103Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆114Updated 3 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆69Updated 11 months ago
- Python library for real space quantum Monte Carlo☆92Updated 2 weeks ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆58Updated 3 months ago
- ☆90Updated 2 months ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆28Updated 2 months ago
- A library combining solid quantum Monte Carlo and neural network.☆42Updated 7 months ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆40Updated 3 years ago
- ☆58Updated last month
- ☆38Updated 6 years ago
- Pretrained model for molecular wavefunctions☆35Updated 2 weeks ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆30Updated 2 weeks ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆93Updated 2 weeks ago
- MESS: Modern Electronic Structure Simulations☆20Updated 10 months ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Updated 3 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- ☆32Updated 10 months ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated 2 weeks ago
- Quantum dynamics package based on tensor network states☆62Updated 3 weeks ago
- A minimalistic atomic Density Functional Theory (DFT) code☆137Updated last week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated 3 weeks ago
- ☆44Updated last week
- Repository for all summer program related programs☆46Updated last month
- ☆55Updated last month
- adcc: Seamlessly connect your program to ADC☆37Updated this week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated last month
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 5 months ago