aspuru-guzik-group / DiffiQult
A fully autodifferentiable and variational HF
☆41Updated 4 years ago
Alternatives and similar repositories for DiffiQult:
Users that are interested in DiffiQult are comparing it to the libraries listed below
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 4 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆44Updated 5 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆81Updated 9 months ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆63Updated 6 months ago
- optking: A molecular geometry optimization program☆23Updated last month
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆109Updated 3 years ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- ☆21Updated 5 years ago
- PySCF with auto-differentiation☆77Updated this week
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 10 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆27Updated last year
- Implementation of a machine learned density functional☆36Updated 8 months ago
- A library combining solid quantum Monte Carlo and neural network.☆38Updated 3 months ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 2 years ago
- QMCPACK Users Workshop 2019☆13Updated 5 years ago
- plane wave basis set density functional thoery code☆19Updated last month
- MESS: Modern Electronic Structure Simulations☆19Updated 5 months ago
- ☆36Updated 5 years ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 2 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆46Updated 8 months ago
- adcc: Seamlessly connect your program to ADC☆34Updated this week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆18Updated this week
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated last month
- Cornell-Holland Ab-initio Materials Package☆15Updated 7 months ago
- MPI parallelization for PySCF☆33Updated 4 months ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- Finite element methods for electronic structure calculations on small systems☆35Updated 4 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago