Ab initio electronic structure beyond density function theory
☆29Feb 26, 2026Updated last week
Alternatives and similar repositories for coqui
Users that are interested in coqui are comparing it to the libraries listed below
Sorting:
- Adaptive Pole Fitting for Quantum Many-Body Physics☆12Updated this week
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆39Updated this week
- C++17 Wrapper for ScaLAPACK☆11Oct 5, 2023Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆18Sep 3, 2025Updated 6 months ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 2 years ago
- Julia package for numerics (ED and DMRG) on the fuzzy sphere☆20Jan 5, 2026Updated 2 months ago
- A quasi Monte Carlo inchworm impurity solver for multi-orbital models☆17Jan 4, 2026Updated 2 months ago
- A Python package for wave function-based quantum embedding☆39Feb 25, 2026Updated last week
- Calculate observables from neural network-based VMC (NN-VMC).☆17Apr 16, 2025Updated 10 months ago
- GPS plugin for NetKet (www.netket.org), introducing new models, optimizers and Fermionic functionality.☆18Nov 24, 2025Updated 3 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 6 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆32Dec 24, 2025Updated 2 months ago
- ☆13Feb 25, 2026Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Feb 4, 2026Updated last month
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆19Dec 30, 2025Updated 2 months ago
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Jun 21, 2023Updated 2 years ago
- Clair (Clang Introspection and Reflection) tools. A set of clang tools developed for Flatiron/CCQ☆19Dec 22, 2025Updated 2 months ago
- Library for discrete Lehmann representation of imaginary time Green's functions☆22Jan 26, 2026Updated last month
- Reproduction of CGCNN for predicting material properties☆23Feb 2, 2026Updated last month
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated this week
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/…☆56Feb 10, 2023Updated 3 years ago
- Introduction to classical Monte Carlo methods☆26Dec 3, 2021Updated 4 years ago
- Automated calculation of cavity in molecular cages☆24Dec 7, 2025Updated 2 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆62Oct 2, 2025Updated 5 months ago
- ☆66Jun 15, 2025Updated 8 months ago
- C++ library for multi-dimensional arrays. Supported by the Flatiron Institute.☆24Feb 13, 2026Updated 3 weeks ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Feb 23, 2026Updated last week
- Create new MOFs by combining generative AI and simulation on HPC☆27Sep 30, 2025Updated 5 months ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆28May 8, 2025Updated 9 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- This aims to be an wrapper to C-MPI3 for C++, using the principles of simplicity, STL, RAII and Boost and enforcing type-safety. This i…☆23Oct 11, 2024Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆120Feb 23, 2026Updated last week