script to visualize results from an ORCA NEB run
☆18Feb 5, 2024Updated 2 years ago
Alternatives and similar repositories for neb_visualize
Users that are interested in neb_visualize 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 collection of tools for the help with Gaussian 16.☆35Jan 20, 2020Updated 6 years ago
- Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.☆15May 1, 2019Updated 7 years ago
- 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 selec…☆12Oct 20, 2024Updated 2 years ago
- A program for quick X-Ray Diffraction (XRD) pattern visualization. Now with crystallite size calculation using Scherrer equation.☆30Nov 23, 2022Updated 3 years ago
- BURAI, a GUI system of Quantum ESPRESSO☆74May 7, 2021Updated 5 years ago
- 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.
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆35Apr 18, 2023Updated 3 years ago
- ☆10Jun 20, 2024Updated 2 years ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 4 years ago
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 4 years ago
- This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches a…☆11Updated this week
- ARC - Automatic Rate Calculator☆52Updated this week
- The Tandem Tool (T3) for automated chemical kinetic model development☆15Updated this week
- Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English trans…☆98Jun 1, 2023Updated 3 years ago
- light wrapper for indeed.com api☆15Oct 30, 2016Updated 10 years 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.
- Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability☆23Aug 8, 2023Updated 3 years ago
- Time2Vec neural network components. From paper: "Time2Vec: Learning a Vector Representation of Time" - https://arxiv.org/pdf/1907.05321.p…☆10Nov 25, 2024Updated last year
- Active learning applied to Pd-catalyzed C-N couplings.☆14Feb 21, 2025Updated last year
- This is a repository for paper "Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning".☆15Aug 10, 2026Updated 2 months ago
- QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bo…☆12Updated this week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆24Oct 23, 2026Updated last week
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 3 years ago
- English grammar checker plugin for Sublime Text☆11Apr 26, 2016Updated 10 years ago
- Build CV using TeX + Biber☆16Aug 17, 2021Updated 5 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.
- Configuration files to configure/compile Abinit☆10Jan 25, 2026Updated 9 months ago
- ☆14Feb 8, 2019Updated 7 years ago
- The Ops Compendium is a resource list for dataops, mlops, devops, etc, which I'm actively curating in order to expand my knowledge, it is…☆25Sep 26, 2026Updated last month
- A Prot paper related materials☆11Sep 5, 2022Updated 4 years ago
- This is the step by step for my video, hopefully this makes things easier especially for copy and pasting!☆17Jul 10, 2022Updated 4 years ago
- Adaptive sampling algorithms for molecular transitions☆30Jun 28, 2026Updated 4 months ago
- UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.☆13Mar 4, 2026Updated 7 months ago
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated 4 months ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 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.
- Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.☆12Aug 21, 2018Updated 8 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.☆14Jun 22, 2026Updated 4 months ago
- ☆10Dec 27, 2018Updated 7 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- decodense: Atom- and orbital-wise decompositions of mean-field molecular properties.☆14Oct 15, 2026Updated 2 weeks ago
- Some VASP scripts☆12Oct 9, 2012Updated 14 years ago