IvanChernyshov / NistChemPy
Python API for NIST Chemistry WebBook
☆33Updated 4 months ago
Alternatives and similar repositories for NistChemPy:
Users that are interested in NistChemPy are comparing it to the libraries listed below
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆41Updated 6 years ago
- ARC - Automatic Rate Calculator☆44Updated last week
- ☆61Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 5 months ago
- Automated reaction pathway search for gas-phase molecules☆50Updated last week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆41Updated 3 months ago
- ☆41Updated 3 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆59Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 6 months ago
- An ecosystem for digital reticular chemistry☆44Updated 4 months ago
- ☆26Updated 2 weeks ago
- ☆39Updated 2 years ago
- A Benchmark Implementation of COSMO-SAC☆55Updated last month
- Pairwise interaction segment activity coefficients, reference implementation in Python☆14Updated 9 months ago
- A framework for processing adsorption data and isotherm fitting☆66Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆62Updated this week
- ☆18Updated this week
- ☆31Updated 2 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 5 months ago
- ☆57Updated 2 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆22Updated 3 years ago
- rule-based virtual polymer library generator☆27Updated last week
- A simple python package for drawing attractive chemical reaction energy level diagrams☆28Updated 5 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆26Updated 6 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 9 months ago
- Thermal and photochemical reaction path optimization and discovery☆58Updated 8 months ago
- ☆26Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 3 months ago