A python utility to convert between XYZ and Z-matrix geometries.
☆43Jul 21, 2022Updated 3 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.☆87Jan 26, 2026Updated 4 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 8 years ago
- Thermal and photochemical reaction path optimization and discovery☆77May 11, 2024Updated 2 years ago
- Python quantum chemistry (experimental and test routines)☆13May 21, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15May 30, 2022Updated 4 years ago
- Let's benchmark quantum chemistry packages!☆23Nov 3, 2020Updated 5 years ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆14Apr 21, 2026Updated last month
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- ☆35Jan 31, 2024Updated 2 years ago
- PyChem-Pro: a molecular viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, and …☆173Jun 3, 2026Updated last week
- NITROGEN is a Python package for rovibronic calculations for small molecules.☆17May 21, 2026Updated 2 weeks ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- ☆23Updated this week
- 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.
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Jul 17, 2025Updated 10 months ago
- Computational materials design, with less code.☆13May 18, 2026Updated 3 weeks ago
- Convert Gaussian optimization output (.log) file to xyz or gjf file☆16Nov 30, 2017Updated 8 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 4 years ago
- Molecular structure optimizer☆130May 26, 2026Updated 2 weeks ago
- Multipurpose ab initio MD program.☆12May 30, 2026Updated last week
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- ☆14Jun 4, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- 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 2 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Repository with examples and exercises for OLCF and AMD's HIP training series☆17Oct 16, 2023Updated 2 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Tool to build force field input files for molecular simulation☆201Apr 1, 2026Updated 2 months ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28May 4, 2026Updated last month
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆14May 30, 2021Updated 5 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- The pDynamo molecular modeling and simulation program☆47Nov 24, 2025Updated 6 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Non-covalent index plots in molecular systems.☆21Sep 6, 2017Updated 8 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated 3 months ago
- A collection of tools for the help with Gaussian 16.☆33Jan 20, 2020Updated 6 years ago
- code for single-ended and double-ended molecular GSM☆67Feb 21, 2026Updated 3 months ago
- funsies is a lightweight workflow engine 🔧☆42Oct 2, 2021Updated 4 years ago
- ☆16Jul 6, 2023Updated 2 years ago
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆30Jan 4, 2026Updated 5 months ago