FlorianRhiem / mogliLinks
simple visualization of molecules in python
☆14Updated 2 years ago
Alternatives and similar repositories for mogli
Users that are interested in mogli are comparing it to the libraries listed below
Sorting:
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Updated 7 years ago
- plug-n-play black box optimizer for high-throughput computing☆51Updated 2 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆15Updated 11 months ago
- Pseudopotential Studio☆20Updated 4 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 5 years ago
- Finite element methods for electronic structure calculations on small systems☆40Updated 2 months ago
- ☆14Updated 2 months ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- The new generation molecular viewer for IPython notebook☆82Updated 5 years ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆17Updated 3 weeks ago
- Molcas wavefunction assistent☆13Updated 4 years ago
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Julia Bindings for Atomic Simulation Environment☆38Updated 4 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 6 years ago
- Library for Green’s function based electronic structure theory calculations☆26Updated 3 months ago
- GMTKN test sets in python☆11Updated 3 years ago
- Datasets for open forcefield parameterization and development☆11Updated 5 years ago
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- This is a mirror. Please check our main website on gitlab.☆28Updated this week
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- A modular electronic structure theory code☆21Updated 7 years ago
- Python framework for generating and validating pseudo potentials☆45Updated last year
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆19Updated 2 months ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Updated 4 years ago
- Materials used in a school on QMC methods☆26Updated 6 years ago
- Python energy landscape explorer☆99Updated 6 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Updated 2 weeks ago
- Quantum systems containing matrix elements for second quantized solvers☆10Updated 10 months ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago