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:
- ☆18Updated 6 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- ☆20Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- ☆17Updated 4 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 4 months ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Tracking citations of atomistic simulation engines☆23Updated this week
- plane wave basis set density functional thoery code☆19Updated last month
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 7 months ago
- Quick tools for materials chemistry☆17Updated last year
- Simple Hartree-Fock codes in Python, C++, fortran☆14Updated 7 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated 11 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 5 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- Scanning probe microscopy simulation tools based on CP2K☆14Updated last week
- ☆30Updated 7 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated last week
- ☆38Updated 5 years ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated 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
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- Some ongoing projects in Zhu's group☆28Updated last year
- ☆30Updated 5 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- ☆52Updated this week
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated this week