QEF / q-e_schrodinger
Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite
☆19Updated 8 months ago
Alternatives and similar repositories for q-e_schrodinger:
Users that are interested in q-e_schrodinger are comparing it to the libraries listed below
- ☆17Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 3 months ago
- Gauge-including magnetically induced currents.☆28Updated last year
- A Basic Symmetry Module (Python)☆16Updated 9 months ago
- Tutorials showcasing various capabilities of Libra☆22Updated 3 weeks ago
- GUI4dft - first free SIESTA oriented GUI☆24Updated last week
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- ☆18Updated 6 years ago
- Atomistic Manipulation Toolkit☆36Updated last week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- ASE density-functional tight-binding calculator☆63Updated 2 months ago
- Python modules for electron–phonon models☆29Updated this week
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆43Updated last week
- Tutorial material for hands-on sessions (work in progress)☆24Updated 3 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆16Updated 2 years ago
- gammcor code☆10Updated last month
- python wrappers for generating training files for the ReaxFF code☆24Updated 10 years ago
- ☆31Updated 4 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 3 months ago
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆15Updated 6 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 2 weeks ago
- Julia codes to play with Phonons☆24Updated 6 years ago
- Some useful vasp scripts and tools☆22Updated 5 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year