wxMacMolPlt is a graphical user interface principally for the GAMESS program
☆31Jan 3, 2024Updated 2 years ago
Alternatives and similar repositories for wxmacmolplt
Users that are interested in wxmacmolplt are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Jul 24, 2021Updated 4 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 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.
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆20Sep 24, 2025Updated 6 months ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 10 months ago
- Qbox public repository☆38Apr 24, 2025Updated 11 months ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated 9 months ago
- ERKALE -- HF/DFT from Hel☆53Jan 25, 2026Updated 2 months ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated last month
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 5 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- An API for the Polarizable Continuum Model☆36May 31, 2023Updated 2 years ago
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Aug 20, 2024Updated last year
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆18Dec 11, 2025Updated 3 months ago
- Main repository for the CP-PAW code☆12Updated this week
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆157Feb 23, 2026Updated last month
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆208Feb 14, 2026Updated last month
- 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.
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated last year
- Combining Psi4 and Numpy for education and development.☆388Jan 8, 2024Updated 2 years ago
- Resources for teaching quantum chemistry courses in Bonn☆41Jul 23, 2025Updated 8 months ago
- General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well☆17Sep 16, 2018Updated 7 years ago
- Fortran library providing automatic differentiation☆27Updated this week
- ☆15Oct 9, 2025Updated 5 months ago
- 🚀 To step up in Quantum Computing, Here is a toolkit implementing fundamental quantum algorithms using IBM's Qiskit framework. Features …☆13Jan 6, 2025Updated last year
- Python input file generators for Avogadro 2☆16Mar 16, 2026Updated last week
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 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.
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Jul 17, 2025Updated 8 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 6 years ago
- Geometry optimization code that includes the TRIC coordinate system☆204Updated this week
- Machine learning tools for Chemistry☆10Jan 5, 2018Updated 8 years ago
- Python-based library for working with computational chemistry files☆21Oct 29, 2025Updated 4 months ago
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆52Jan 21, 2026Updated 2 months ago