Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
☆16Aug 8, 2017Updated 9 years ago
Alternatives and similar repositories for EMSL_Basis_Set_Exchange_Local
Users that are interested in EMSL_Basis_Set_Exchange_Local are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 6 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 4 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 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
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A unified platform for theoretical and computational chemists☆18Feb 7, 2026Updated 6 months ago
- C++ library of fast, approximate math functions, primarily for Intel AVX2.☆23Apr 15, 2015Updated 11 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆54Feb 1, 2024Updated 2 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 6 years ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆32Apr 20, 2017Updated 9 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 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.
- Quantum Refinement Module☆34Jul 31, 2026Updated 2 weeks ago
- Systematic force field optimization.☆165Jun 5, 2026Updated 2 months ago
- Syntax highlighting for Orca input files in vim☆16Aug 29, 2022Updated 3 years ago
- QML: Quantum Machine Learning☆209Dec 8, 2024Updated last year
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆27Jun 2, 2022Updated 4 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated 2 weeks ago
- Iterator chaining for Python☆18Jun 1, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- QUICK, a GPU-enabled ab intio quantum chemistry software. Now move to the main branch: https://github.com/merzlab/QUICK☆11Jan 19, 2015Updated 11 years ago
- Research and documentation on package management☆24Sep 2, 2021Updated 4 years ago
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆22Jan 23, 2019Updated 7 years ago
- Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein☆14Mar 26, 2025Updated last year
- Computer-Aided Process Planner (CAPP) for Synthetic Biology Research☆11Jun 1, 2021Updated 5 years ago
- MolSSI Integral Reference Project☆30Feb 27, 2021Updated 5 years ago
- Quantum machine learning (QML) molecular representations and core functions☆25Feb 21, 2026Updated 5 months ago
- Geometry optimization code that includes the TRIC coordinate system☆225Jul 19, 2026Updated 3 weeks ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 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.
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆109Feb 11, 2025Updated last year
- A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoke…☆21Jan 15, 2017Updated 9 years ago
- ☆15Oct 9, 2025Updated 10 months ago
- A package for plotting and manipulating 1D spectra☆13Jul 30, 2024Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Molecular frequency-dependent response properties for arbitrary operators☆12Updated this week
- A Schema for Quantum Chemistry☆106Jul 30, 2026Updated 2 weeks ago