bytedance / FermiNet_with_ECPLinks
An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.
☆15Updated last year
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".☆40Updated 3 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆114Updated 3 years ago
- PySCF with auto-differentiation☆84Updated 2 weeks ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Updated 3 years ago
- Implementation of a machine learned density functional☆35Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated 2 weeks ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated 11 months ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆35Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Pretrained model for molecular wavefunctions☆39Updated last month
- Amons-based quantum machine learning for quantum chemistry☆24Updated 3 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆104Updated last year
- Repository for all summer program related programs☆46Updated 2 weeks ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 6 months ago
- ☆30Updated 7 years ago
- ☆93Updated 2 months ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- ☆30Updated 5 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated last month
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated last week
- A Computational Chemistry DataBase☆42Updated 4 years ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆28Updated 3 months ago
- Quantum dynamics package based on tensor network states☆62Updated last week
- ☆30Updated last year
- ☆38Updated 6 years ago