Python tools for quantum chemical calculations
☆21Jan 19, 2024Updated 2 years ago
Alternatives and similar repositories for chemtools
Users that are interested in chemtools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Ab Initio Energies☆10Aug 3, 2026Updated last week
- Batch Calculator for Zeolite synthesis☆12Dec 14, 2024Updated last year
- JupyterLab extension for py3Dmol☆23Jan 2, 2022Updated 4 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Jul 9, 2026Updated last month
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Two-Dimensional Finite Difference Hartree-Fock Program☆17Feb 14, 2025Updated last year
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆13Jan 29, 2026Updated 6 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- A modern C++ library for high-performance configuration interaction methods☆21Apr 27, 2026Updated 3 months ago
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆64Updated this week
- Soprano - a Python library to crack crystals!☆12Updated this week
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated last month
- Benchmark data for density-functional theory method development.☆20Jul 27, 2026Updated 2 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- a python package for reduced density matrix techniques☆16Sep 4, 2020Updated 5 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- ☆19Apr 30, 2026Updated 3 months ago
- MOPAC wrapper providing the PM6-ML correction☆24Mar 23, 2026Updated 4 months ago
- A fortran package and library for continuum embedding calculations in materials and molecules☆21Jul 6, 2026Updated last month
- ☆23Jan 25, 2023Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆62Jul 16, 2023Updated 3 years ago
- Density matrix embedding theory for periodic systems☆19Dec 3, 2021Updated 4 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆23Jul 12, 2026Updated last month
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆59Jul 5, 2026Updated last month
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆122Jun 28, 2024Updated 2 years ago
- Mathematica modules for electronic structure calculations☆36Aug 30, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Quantum Chemistry course resources available on github and other platforms☆54Jan 31, 2024Updated 2 years ago
- ☆31Apr 16, 2018Updated 8 years ago
- 2017-09-26 Linux source copied from Sourceforge. This is **not** the development repository.☆25Dec 28, 2021Updated 4 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆62Jul 17, 2025Updated last year
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Jun 19, 2026Updated last month
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆64Updated this week