levilentz / scriptsLinks
General post-processing scripts used for my research
☆18Updated 7 years ago
Alternatives and similar repositories for scripts
Users that are interested in scripts are comparing it to the libraries listed below
Sorting:
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- ☆18Updated 6 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 8 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Tracking citations of atomistic simulation engines☆23Updated last month
- ☆30Updated 5 years ago
- Simple Hartree-Fock codes in Python, C++, fortran☆15Updated 7 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- ☆20Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 3 months ago
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆16Updated 6 years ago
- Julia codes to play with Phonons☆24Updated 6 years ago
- Pythonic electronic structure theory.☆18Updated 2 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 3 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- SPMS table of pseudopotentials☆19Updated 2 years ago
- ☆30Updated 7 years ago
- ☆17Updated 4 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- plane wave basis set density functional thoery code☆19Updated 2 months ago
- ☆21Updated 6 years ago
- ☆23Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- python workflow for GW-BSE calculation☆28Updated 2 years ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- ☆38Updated 6 years ago