Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.
☆12Oct 20, 2024Updated 2 years ago
Alternatives and similar repositories for xyzalign
Users that are interested in xyzalign are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the m…☆12May 3, 2024Updated 2 years ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆25Oct 14, 2026Updated last month
- A Graphical User Interface (GUI) designed to streamline the creation and analysis of files generated by the ORCA computational chemistry …☆11Apr 16, 2026Updated 6 months ago
- ☆39Jan 31, 2024Updated 2 years ago
- Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables☆39May 17, 2026Updated 5 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Adaptive sampling algorithms for molecular transitions☆30Jun 28, 2026Updated 4 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated 3 months ago
- Neovim local file history managed by git and Telescope☆18Feb 27, 2025Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- script to visualize results from an ORCA NEB run☆19Feb 5, 2024Updated 2 years ago
- An easy-to-use and interactive web application for FragPipe☆15Mar 8, 2026Updated 8 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- 使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理☆14Nov 14, 2024Updated last year
- Multipurpose ab initio MD program.☆15Updated this week
- 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.
- Interactively draw pipe diagrams for lattice surgery.☆25Updated this week
- ☆12Oct 9, 2025Updated last year
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 4 years ago
- Make the official Claude Chrome extension work in Arc Browser. Patches the unsupported sidePanel API with a floating sidebar.☆12Sep 8, 2026Updated 2 months ago
- Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability☆23Aug 8, 2023Updated 3 years ago
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 13 years ago
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 4 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆17Jul 20, 2026Updated 3 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆24Oct 23, 2026Updated 3 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A tool to select a subset of most representative conformers from a large conformational ensemble.☆13Jun 17, 2026Updated 4 months ago
- Open Source examples using Google Cloud to solve various Scientific and Technical Computing problems.☆29Updated this week
- Principal Interacting Orbital analysis for python 3☆10Oct 29, 2023Updated 3 years ago
- Semiconductor Manufacturing introduction项目加入简体中文☆38Nov 2, 2026Updated last week
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year
- ☆10Apr 1, 2022Updated 4 years ago
- The Input Generator for Forgetful Chemists 🤓☆16Aug 3, 2025Updated last year
- An AI-assisted workflow for computational chemistry planning, model design, input generation, result analysis, and reproducible manuscrip…☆34Jul 27, 2026Updated 3 months ago
- ☆19Apr 30, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Python module for VPT2 calculations using Psi4 and QCEngine.☆20Oct 19, 2026Updated 3 weeks ago
- Poltype 2: Automated Parameterization for AMOEBA☆52Oct 28, 2026Updated 2 weeks ago
- Light-weight tight-binding framework☆226Nov 5, 2026Updated last week
- ☆12Dec 10, 2024Updated last year
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated 2 years ago
- nvim-config☆37Updated this week
- This is a mirror. See https://gitlab.com/team-parker/mudslide for development☆20May 23, 2026Updated 5 months ago
Are these results useful?