QEF / q-e_schrodingerLinks
Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite
☆19Updated last year
Alternatives and similar repositories for q-e_schrodinger
Users that are interested in q-e_schrodinger are comparing it to the libraries listed below
Sorting:
- ☆20Updated 2 years ago
- Gauge-including magnetically induced currents.☆31Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- GUI4dft - first free SIESTA oriented GUI☆26Updated last month
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- A Basic Symmetry Module (Python)☆17Updated 3 weeks ago
- ☆19Updated 7 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Updated 2 years ago
- 2017-09-26 Linux source.☆20Updated 3 years ago
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- Atomistic Manipulation Toolkit☆36Updated 3 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆36Updated 2 weeks ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- A script for calculating Fermi-Softness.☆13Updated 3 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated 2 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated last month
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆42Updated 7 months ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- high dimensional neural network potential☆22Updated 2 years 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
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆45Updated last year
- Some useful vasp scripts and tools☆22Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- Pythonic electronic structure theory.☆21Updated last week
- Automatic MR based on PySCF☆16Updated last month
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago