nlesc-nano / CAT
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
☆19Updated last year
Alternatives and similar repositories for CAT:
Users that are interested in CAT are comparing it to the libraries listed below
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- ☆26Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- ☆58Updated last month
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- Depiction of Potential Energy Surfaces☆12Updated 6 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- ☆20Updated last week
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- Physical validation of molecular simulations☆56Updated last month
- Statistical models to predict new materials☆14Updated 2 years ago
- ☆17Updated last year
- Flexible storage of chemical topology for molecular simulation☆59Updated last week
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 8 months ago
- ☆10Updated 5 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated last month
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- fast functionalisation of molecules☆36Updated 3 years ago