OrderN / CONQUEST-release
Full public release of large scale and linear scaling DFT code CONQUEST
☆102Updated 2 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for CONQUEST-release
- Library first implementation of the D3 dispersion correction☆55Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated last week
- Many-body dispersion library☆52Updated last month
- ☆51Updated this week
- ☆51Updated this week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆39Updated 6 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆79Updated 5 months ago
- ASE density-functional tight-binding calculator☆63Updated 3 weeks ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆47Updated last week
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated this week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- Tight Binding Machine Learning Toolkit☆35Updated this week
- Simulation Package for Ab-initio Real-space Calculations☆73Updated this week
- Tutorials for the sisl-TBtrans-TranSiesta suite☆33Updated last week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆43Updated 5 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆66Updated 3 months ago
- Tutorials showcasing various capabilities of Libra☆21Updated 3 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 months ago
- The main repository of Open Quantum Platform (OpenQP)☆22Updated this week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆40Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- ☆39Updated this week
- TREX I/O library☆48Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆65Updated this week