bytedance / FermiNet_with_ECPLinks
An implementation combining FermiNet with effective core potential (ecp). For paper, see  https://arxiv.org/abs/2108.11661.
☆15Updated 2 years ago
Alternatives and similar repositories for FermiNet_with_ECP
Users that are interested in FermiNet_with_ECP are comparing it to the libraries listed below
Sorting:
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 3 years ago
- PySCF with auto-differentiation☆87Updated this week
- Implementation of a machine learned density functional☆35Updated last year
- Python interface for Q-Chem☆23Updated last month
- MPI parallelization for PySCF☆34Updated 11 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆118Updated 3 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last month
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆37Updated this week
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated 3 weeks ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- Repository for all summer program related programs☆47Updated 2 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last month
- ☆39Updated 6 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆107Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 weeks ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆29Updated 5 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated 3 weeks ago
- Amons-based quantum machine learning for quantum chemistry☆25Updated 3 years ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆69Updated 3 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆20Updated 4 years 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
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆74Updated 5 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆44Updated last year
- Quantum dynamics package based on tensor network states☆62Updated this week