lmmentel / chemtoolsLinks
Python tools for quantum chemical calculations
☆20Updated last year
Alternatives and similar repositories for chemtools
Users that are interested in chemtools are comparing it to the libraries listed below
Sorting:
- Website documentation for the VeloxChem program.☆15Updated this week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 4 years ago
- Computational Chemistry Input Generator☆48Updated 9 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated 2 weeks ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated 2 weeks ago
- Python-based library for working with computational chemistry files☆20Updated 5 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- ☆12Updated last year
- ☆10Updated 4 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 7 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆28Updated last week
- Quick Reaction Coordinate using Python☆39Updated last year
- A modular electronic structure theory code☆21Updated 7 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- quantum chemistry common driver and databases☆17Updated 2 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- RPMD and rate constant calculations on black-box potential energy surfaces☆14Updated last month
- Amons-based quantum machine learning for quantum chemistry☆24Updated 3 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- A program to automatically generate volcano plots for catalysis.☆15Updated 8 months ago