molmod / tamkinLinks
TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
☆23Updated 2 years ago
Alternatives and similar repositories for tamkin
Users that are interested in tamkin are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- ☆21Updated 2 months ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Updated 6 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Updated 10 months ago
- Flexible storage of chemical topology for molecular simulation☆67Updated this week
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated 10 months ago
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- Python program for aggregation and reaction☆23Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 10 months ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆45Updated 4 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 8 years ago
- Scripts for using pymol together with quantum chemistry programs☆18Updated 2 years ago
- Computational Chemistry Input Generator☆50Updated 2 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 2 months ago
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- ☆11Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆22Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago