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.☆26Updated 5 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 7 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- ☆21Updated 2 weeks ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- ☆61Updated 6 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- Scripts for using pymol together with quantum chemistry programs☆18Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- tmQM dataset files☆63Updated 10 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Implementation of the Reference Interaction-Site Model (RISM) equation☆24Updated 10 months ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Updated last year
- ☆15Updated 3 months ago
- Basis set optimization library for quantum chemistry☆36Updated 7 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- Extended conductor-like polarizable continuum solvation model☆23Updated 10 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆17Updated 5 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆28Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A lightweight script to make vector images of molecules☆14Updated 3 months ago
- ☆30Updated 2 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago