nlesc-nano / swanLinks
Statistical models to predict new materials
☆14Updated 2 years ago
Alternatives and similar repositories for swan
Users that are interested in swan are comparing it to the libraries listed below
Sorting:
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 2 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- ☆60Updated 3 weeks ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 4 months ago
- ☆14Updated 11 months ago
- A lightweight script to make vector images of molecules☆12Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- tmQM dataset files☆53Updated 4 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- Implementation of the Reference Interaction-Site Model (RISM) equation☆22Updated 4 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Updated 11 months ago
- ☆24Updated 4 months ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 10 months ago
- ☆35Updated last week
- fast functionalisation of molecules☆37Updated 3 years ago
- ☆20Updated 2 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- MolMod is a collection of molecular modelling tools for python.☆59Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆50Updated last year
- A Python script for rendering cube files generated by Psi4☆19Updated 4 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago