dylan-jayatilaka / tontoLinks
for Quantum Crystallography
☆26Updated 3 weeks ago
Alternatives and similar repositories for tonto
Users that are interested in tonto are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- optking: A molecular geometry optimization program☆23Updated 4 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- ☆20Updated last week
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 5 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 months ago
- An API for the Polarizable Continuum Model☆33Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- AiiDA plugin for Gaussian quantum chemistry software☆11Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 4 months ago
- Gauge-including magnetically induced currents.☆28Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 4 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Python-based plane wave density functional theory code for educational purposes☆29Updated 3 months ago
- ☆30Updated 5 years ago
- Many-body dispersion library☆55Updated 8 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Open Computational Chemistry in C++☆19Updated 2 weeks ago
- ☆20Updated 2 weeks ago
- Library for local orbital scaling correction (LOSC).☆16Updated 11 months ago
- General Reference Configuration Interaction package☆14Updated 3 weeks ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago