script to visualize results from an ORCA NEB run
☆17Feb 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:
- Yasara Plugin for QM calculations☆14May 9, 2024Updated last year
- Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.☆15May 1, 2019Updated 7 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
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆34Apr 18, 2023Updated 3 years ago
- ☆10Jun 20, 2024Updated 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.
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- This is a repository for paper "Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning".☆12Sep 10, 2025Updated 7 months ago
- Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English trans…☆95Jun 1, 2023Updated 2 years ago
- ARC - Automatic Rate Calculator☆48Updated this week
- A collection of tools for the help with Gaussian 16.☆33Jan 20, 2020Updated 6 years ago
- Active learning applied to Pd-catalyzed C-N couplings.☆14Feb 21, 2025Updated last year
- The Tandem Tool (T3) for automated chemical kinetic model development☆14Apr 18, 2026Updated 2 weeks ago
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 3 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Spin-projected Unrestricted Hartree-Fock program☆10Apr 4, 2026Updated 3 weeks ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 3 months 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
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Multithreaded version of numpy.einsum☆12May 20, 2023Updated 2 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- How to start with Jupyter, Python, Libs, Github and Models☆13May 18, 2022Updated 3 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.
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆40May 28, 2015Updated 10 years ago
- Simple small molecular docking and conformation filtering tool.☆13Updated this week
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆67Feb 21, 2026Updated 2 months ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- ☆11Feb 23, 2021Updated 5 years ago
- A python script to perform QM/MM calculation.☆13Apr 9, 2026Updated 3 weeks ago
- a python package for reduced density matrix techniques☆16Sep 4, 2020Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- A class for conversion between zmatrices and cartesian coordinates☆35May 5, 2020Updated 5 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- Tutorial using PLANTS (Protein-Ligand ANTSystem)☆13Jul 27, 2024Updated last year
- Python input file generators for Avogadro 2☆16Apr 1, 2026Updated last month
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆75May 11, 2024Updated last year