theochem / chemtoolsLinks
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
☆50Updated last year
Alternatives and similar repositories for chemtools
Users that are interested in chemtools are comparing it to the libraries listed below
Sorting:
- ☆60Updated 3 weeks ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Quantum Chemistry Web Platform☆70Updated 4 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆75Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago
- ☆50Updated 11 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆100Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated last month
- Basis set optimization library for quantum chemistry☆35Updated last month
- ORCA Python Interface☆71Updated last week
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆30Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 5 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- ☆28Updated 3 years ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆68Updated 2 weeks ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 10 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated this week
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 6 months ago
- Computational Chemistry Input Generator☆48Updated 8 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated last week
- Mindless molecule generator in a Python package.☆39Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆88Updated last month
- MLP training for molecular systems☆49Updated this week