theochem / tinydftLinks
A minimalistic atomic Density Functional Theory (DFT) code
☆144Updated 3 weeks ago
Alternatives and similar repositories for tinydft
Users that are interested in tinydft are comparing it to the libraries listed below
Sorting:
- 1D density functional theory code in Python☆141Updated 2 years ago
- Simulation Package for Ab-initio Real-space Calculations☆94Updated last month
- JDFTx: software for joint density functional theory☆100Updated last week
- i-PI: a universal force engine☆284Updated last month
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆220Updated last month
- Materials science with Python at the atomic-scale☆228Updated last week
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆148Updated 9 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 7 months ago
- A repository for quantum chemistry basis sets☆186Updated last month
- Ab initio simulator for thermal transport and lattice anharmonicity☆185Updated 2 weeks ago
- Atomic interaction potentials based on artificial neural networks☆126Updated 3 weeks ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆97Updated last week
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.☆170Updated 2 weeks ago
- Open-source library for analyzing the results produced by ABINIT☆133Updated 3 weeks ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- Multiple Scattering Theory code for first principles calculations☆75Updated this week
- Fermi surface generation, analysis and visualisation.☆97Updated 2 weeks ago
- PySCF with auto-differentiation☆92Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆100Updated 11 months ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated last month
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Updated this week
- A Python library and command line interface for automated free energy calculations☆86Updated 3 weeks ago
- ☆53Updated this week
- A Python library for electronic structure pre/post-processing☆199Updated last week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated last week
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆98Updated last week
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Updated last week