molmod / tamkinLinks
TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
☆23Updated last year
Alternatives and similar repositories for tamkin
Users that are interested in tamkin are comparing it to the libraries listed below
Sorting:
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- Python program for aggregation and reaction☆21Updated 8 months ago
- ☆11Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆15Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆52Updated this week
- Template-directed automatic generation of transition state structures.☆11Updated 8 years ago
- Computational Chemistry Input Generator☆46Updated 7 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated 2 weeks ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆12Updated 6 years ago
- Nudged-Elastic Band implementation in python☆24Updated 8 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- Python-based library for working with computational chemistry files☆19Updated 3 months ago
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 4 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆25Updated 2 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week