A python utility to convert between XYZ and Z-matrix geometries.
☆44Jul 21, 2022Updated 4 years ago
Alternatives and similar repositories for geomConvert
Users that are interested in geomConvert are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python module for manipulating cartesian and internal coordinates.☆88Oct 9, 2026Updated 2 weeks ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated 2 months ago
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 8 years ago
- ☆38Jan 31, 2024Updated 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.
- Molecular structure optimizer☆134Jul 18, 2026Updated 3 months ago
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 4 months ago
- Pythonic electronic structure theory.☆23Aug 25, 2026Updated 2 months ago
- Computational materials design, with less code.☆13Updated this week
- Let's benchmark quantum chemistry packages!☆23Nov 3, 2020Updated 5 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 8 months ago
- ☆12Oct 2, 2026Updated 3 weeks ago
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 5 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆16May 30, 2022Updated 4 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- NITROGEN is a Python package for rovibronic calculations for small molecules.☆17Oct 2, 2026Updated 3 weeks ago
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Basic Tensor Algebra Subroutines☆49Sep 14, 2026Updated last month
- ☆24Sep 9, 2026Updated last month
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆65Jul 17, 2025Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated last year
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆22Jun 19, 2026Updated 4 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆132Updated this week
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆26Sep 29, 2025Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 4 months ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Jun 19, 2023Updated 3 years ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆160May 5, 2026Updated 5 months ago
- ☆14May 10, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 8 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Combining Psi4 and Numpy for education and development.☆405Jan 8, 2024Updated 2 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆35Oct 22, 2026Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 7 years ago
- SeQuant: Symbolic Algebra of Tensors over Operators and Scalars☆42Updated this week