vnquanvuong / DFTBparaoptView external linksLinks
DFTB parameter optimization tools
☆12Oct 5, 2023Updated 2 years ago
Alternatives and similar repositories for DFTBparaopt
Users that are interested in DFTBparaopt are comparing it to the libraries listed below
Sorting:
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Feb 6, 2025Updated last year
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- ☆10Mar 29, 2023Updated 2 years ago
- SALMON 2.0.0 Development Repository☆15Feb 7, 2026Updated last week
- ASE density-functional tight-binding calculator☆68Jan 23, 2025Updated last year
- Tight Binding Machine Learning Toolkit☆45Dec 2, 2025Updated 2 months ago
- ☆24Oct 9, 2025Updated 4 months ago
- ☆30Dec 27, 2024Updated last year
- TREKIS-3: Time-Resolved Electron Kinetics in SHI-Irradiated Solids☆10Oct 11, 2025Updated 4 months ago
- PRinceton Orbital-Free Electronic Structure Software☆29Jul 19, 2020Updated 5 years ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆80Aug 8, 2023Updated 2 years ago
- a python package for simulation☆26Dec 9, 2024Updated last year
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆12Jan 9, 2026Updated last month
- Prototype code of the tight-binding hamiltonian construction neural network model. Check the example_basic_method.py to construct a TB mo…☆31May 5, 2022Updated 3 years ago
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆10Sep 10, 2023Updated 2 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Updated this week
- Two-temperature model (TTM) parameters (G, Ce, K) calculated with XTANT-3☆12Nov 30, 2025Updated 2 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47May 31, 2024Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆58Feb 6, 2026Updated last week
- ☆46Jun 15, 2020Updated 5 years ago
- Calculating electron-phonon couplings with DFTB.☆10Feb 2, 2026Updated last week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Feb 2, 2026Updated last week
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 6 years ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 3 weeks ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated 10 months ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- The project represents a Python framework for computing the electron transport characteristics using the non-equilibrium Green's function…☆12May 13, 2019Updated 6 years ago
- Developer repository for the LATTE code☆49Feb 5, 2026Updated last week
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆13Nov 6, 2012Updated 13 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 5 months ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- ☆12Jan 30, 2026Updated 2 weeks ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Nov 6, 2025Updated 3 months ago
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆11Sep 12, 2020Updated 5 years ago
- A simple cyclic voltammetry simulator, built as a MATLAB app. Based on Appendix B in Bard & Faulkner.☆14Sep 13, 2021Updated 4 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆13May 8, 2023Updated 2 years ago