ElectronicStructureLibrary / libxcLinks
Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/libxc.
☆47Updated 2 years ago
Alternatives and similar repositories for libxc
Users that are interested in libxc are comparing it to the libraries listed below
Sorting:
- Library first implementation of the D3 dispersion correction☆66Updated last month
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated 2 weeks ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated 2 years ago
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- Python library written in C++ for calculation of local atomic structural environment☆62Updated 9 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- Python-based plane wave density functional theory code for educational purposes☆29Updated 3 months ago
- The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials☆20Updated last year
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- Full public release of large scale and linear scaling DFT code CONQUEST☆110Updated 2 weeks ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆49Updated 8 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- Examples of using the Atomic Simulation Environment☆35Updated 9 years ago
- Many-body dispersion library☆55Updated 8 months ago
- ☆38Updated 5 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Developer repository for the LATTE code☆45Updated 2 months ago
- JDFTx: software for joint density functional theory☆90Updated 3 weeks ago
- Gauge-including magnetically induced currents.☆28Updated last year
- wxMacMolPlt is a graphical user interface principally for the GAMESS program☆31Updated last year
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆36Updated 3 weeks ago
- Molecular structure optimizer☆121Updated 2 years ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆92Updated this week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆43Updated last week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated last week
- Generating Deep Potential with Python☆67Updated last week
- ☆42Updated 2 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year
- Modeling and Crystallographic Utilities☆50Updated 2 years ago