A library for using machine-learned exchange-correlation functionals for density-functional theory
☆21Sep 18, 2021Updated 4 years ago
Alternatives and similar repositories for libnxc
Users that are interested in libnxc are comparing it to the libraries listed below
Sorting:
- Implementation of a machine learned density functional☆36Jun 17, 2024Updated last year
- ☆39Jul 20, 2019Updated 6 years ago
- Molecular and crystal electromagnetic properties☆24May 5, 2025Updated 9 months ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 2 weeks ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Jan 29, 2026Updated last month
- ☆21Jan 25, 2023Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- ☆31Apr 16, 2018Updated 7 years ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jan 20, 2026Updated last month
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 6 months ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Feb 13, 2026Updated 2 weeks ago
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months ago
- The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space mul…☆20Jun 10, 2025Updated 8 months ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- PySCF with auto-differentiation☆93Feb 21, 2026Updated last week
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last week
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Oct 5, 2019Updated 6 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 2 weeks ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆22Feb 3, 2025Updated last year
- Benchmark data for density-functional theory method development.☆18Nov 26, 2025Updated 3 months ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A library of density matrix embedding theory (DMET).☆38Jan 26, 2025Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated last year
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year