bytedance / FermiNet_with_ECP
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
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated last week
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆35Updated last year
- An example to implement PBC SCF☆13Updated 6 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆33Updated last week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆18Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- Coupled-cluster package written in Python.☆37Updated last month
- ☆47Updated last month
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- ☆24Updated 4 months ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- ☆28Updated last year
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 4 years 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
- Interactive tutorials for the PIMD Massive Open Online Course☆22Updated last year
- PySCF with auto-differentiation☆76Updated this week
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated 2 weeks ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆60Updated 11 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆43Updated 4 months ago
- Repository for all summer program related programs☆44Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆81Updated 8 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆20Updated 2 years ago
- Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.☆35Updated this week
- A package for density functional approximation using machine learning.☆24Updated 4 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆33Updated this week