A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
☆53May 23, 2024Updated last year
Alternatives and similar repositories for chemtools
Users that are interested in chemtools are comparing it to the libraries listed below
Sorting:
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆18May 3, 2024Updated last year
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆86Feb 8, 2026Updated 3 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆159Feb 7, 2026Updated 3 weeks ago
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆34Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated this week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆81Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆44Jan 9, 2026Updated last month
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Feb 11, 2025Updated last year
- ☆12Oct 21, 2018Updated 7 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- An Extended Periodic Table of Neutral and Charged Atomic Species☆41Oct 16, 2025Updated 4 months ago
- MolMod is a collection of molecular modelling tools for python.☆60Feb 21, 2024Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆23Jan 5, 2026Updated last month
- Distributed system for scaling quantum chemistry computations☆19Oct 15, 2025Updated 4 months ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.☆128Feb 16, 2026Updated last week
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆118Jan 14, 2026Updated last month
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- ☆12Oct 9, 2025Updated 4 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated last year
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 10 months ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆14Sep 17, 2021Updated 4 years ago
- ☆12Aug 15, 2023Updated 2 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- code for ZStruct-2☆14Aug 31, 2024Updated last year
- Depiction of Potential Energy Surfaces☆15May 7, 2024Updated last year
- Introduction to Quantum Mechanics for Chemists☆59Updated this week
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆62Jan 26, 2026Updated last month
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆54Feb 4, 2026Updated 3 weeks ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 4 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆13Nov 19, 2019Updated 6 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆101Updated this week
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months ago