OrderN / CONQUEST-releaseLinks
Full public release of large scale and linear scaling DFT code CONQUEST
☆111Updated last week
Alternatives and similar repositories for CONQUEST-release
Users that are interested in CONQUEST-release are comparing it to the libraries listed below
Sorting:
- 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
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- ☆52Updated this week
- Python-based plane wave density functional theory code for educational purposes☆30Updated 3 months ago
- Library first implementation of the D3 dispersion correction☆67Updated 2 months ago
- Many-body dispersion library☆55Updated 9 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆101Updated 11 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 6 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 5 months ago
- Python interface for VASP☆85Updated 2 weeks ago
- Fermi surface generation, analysis and visualisation.☆95Updated 2 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- Tight Binding Machine Learning Toolkit☆39Updated 2 weeks ago
- A Python library and command line interface for automated free energy calculations☆80Updated last week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated last month
- The Temperature Dependent Effective Potentials (TDEP) code☆85Updated last week
- Tutorials for the sisl-TBtrans-TranSiesta suite☆43Updated 8 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Analysis of quantum chemical interactions in molecules and solids.☆109Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆62Updated 10 months ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- JDFTx: software for joint density functional theory☆91Updated last month
- A library of ultrasoft and PAW pseudopotentials☆82Updated 2 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆37Updated 6 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- Atomic interaction potentials based on artificial neural networks☆119Updated 3 months ago
- Band structure unfolding made easy!☆53Updated 3 weeks ago
- ☆43Updated 2 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Multiple Scattering Theory code for first principles calculations☆68Updated last month