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
- ☆63Updated 2 weeks ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 2 years ago
- ☆48Updated 2 months ago
- A library combining solid quantum Monte Carlo and neural network.☆39Updated 3 months ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 4 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated 3 weeks ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆35Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆34Updated last week
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆35Updated last year
- Simple Hartree-Fock codes in Python, C++, fortran☆14Updated 7 years ago
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆57Updated 8 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 3 weeks ago
- Coupled-cluster package written in Python.☆38Updated last week
- MESS: Modern Electronic Structure Simulations☆19Updated 6 months ago
- ☆57Updated last week
- An example to implement PBC SCF☆13Updated 6 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 9 months ago
- adcc: Seamlessly connect your program to ADC☆34Updated this week
- MPI parallelization for PySCF☆33Updated 5 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- ☆21Updated 5 years ago
- Quantum dynamics package based on tensor network states☆59Updated 2 weeks ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆85Updated last year
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated 2 weeks ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆36Updated 2 years ago
- Space Group Informed Transformer for Crystalline Materials Generation☆63Updated 8 months ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago