A python utility to convert between XYZ and Z-matrix geometries.
☆43Jul 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.☆88Jul 12, 2026Updated last week
- ⚛️ 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☆79Updated this week
- Let's benchmark quantum chemistry packages!☆23Nov 3, 2020Updated 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.
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 5 years ago
- Computational materials design, with less code.☆13Jul 6, 2026Updated 2 weeks ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15May 30, 2022Updated 4 years ago
- NITROGEN is a Python package for rovibronic calculations for small molecules.☆17Jun 17, 2026Updated last month
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- ☆36Jan 31, 2024Updated 2 years ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 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.☆61Jul 17, 2025Updated last year
- 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.
- ☆23Jun 19, 2026Updated last month
- Molecular structure optimizer☆130Updated this week
- Multipurpose ab initio MD program.☆12Jul 6, 2026Updated 2 weeks ago
- Convert Gaussian optimization output (.log) file to xyz or gjf file☆16Nov 30, 2017Updated 8 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years 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
- 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
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆120Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Updated this week
- ☆14Jun 4, 2021Updated 5 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- The pDynamo molecular modeling and simulation program☆48Nov 24, 2025Updated 7 months ago
- A collection of tools for the help with Gaussian 16.☆33Jan 20, 2020Updated 6 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
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆14May 30, 2021Updated 5 years 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 2 months ago
- Symbiotic computational chemistry; Public repository.☆20Jan 12, 2018Updated 8 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.
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆133Feb 11, 2026Updated 5 months ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Non-covalent index plots in molecular systems.☆21Sep 6, 2017Updated 8 years ago
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 3 weeks ago
- ☆16Jul 6, 2023Updated 3 years ago
- funsies is a lightweight workflow engine 🔧☆42Oct 2, 2021Updated 4 years ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Mar 25, 2026Updated 3 months ago