Scripts for using pymol together with quantum chemistry programs
☆18May 26, 2026Updated 4 months ago
Alternatives and similar repositories for qc_pymol
Users that are interested in qc_pymol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Aug 12, 2026Updated last month
- ☆38Jan 31, 2024Updated 2 years ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 6 months ago
- The Input Generator for Forgetful Chemists 🤓☆16Aug 3, 2025Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Implementation of various machine learning representations for molecules☆25Jan 7, 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…☆79May 23, 2025Updated last year
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 4 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 7 months ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆26Sep 29, 2026Updated last week
- Gauge-including magnetically induced currents.☆34Dec 7, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- 3D molecular structure generation for MD simulation☆10May 7, 2026Updated 5 months ago
- The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be …☆10Updated this week
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- Molcas wavefunction assistent☆13Jul 2, 2021Updated 5 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 7 months ago
- Syntax highlighting for Orca input files in vim☆16Aug 29, 2022Updated 4 years ago
- IQmol version 3☆38Jul 1, 2026Updated 3 months ago
- Python module for VPT2 calculations using Psi4 and QCEngine.☆20May 16, 2026Updated 4 months ago
- GNN models and Datasets for Halogen BDEs☆15Nov 2, 2023Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆61Oct 2, 2026Updated last week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆27Jan 4, 2026Updated 9 months ago
- A python module for manipulating cartesian and internal coordinates.☆88Updated this week
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 4 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated last year
- Machine learning tools for Chemistry☆10Jan 5, 2018Updated 8 years ago
- wxMacMolPlt is a graphical user interface principally for the GAMESS program☆31Jan 3, 2024Updated 2 years ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- ☆15Nov 7, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- QMCPACK Users Workshop 2019☆14May 24, 2019Updated 7 years ago
- Python package for generating Markov state models☆17Jun 11, 2026Updated 3 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆50May 31, 2024Updated 2 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆16Oct 26, 2022Updated 3 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆124Nov 4, 2025Updated 11 months ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago