Python tool to manipulate Gaussian cube files
☆49Jul 6, 2023Updated 2 years ago
Alternatives and similar repositories for Cube-Toolz
Users that are interested in Cube-Toolz are comparing it to the libraries listed below
Sorting:
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Benchmark data for density-functional theory method development.☆18Nov 26, 2025Updated 3 months ago
- ☆10Feb 25, 2026Updated last week
- GW100 data repository and post processing tools☆14Dec 16, 2025Updated 2 months ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Oct 7, 2022Updated 3 years ago
- Amons-based quantum machine learning for quantum chemistry☆25Nov 4, 2025Updated 4 months ago
- ☆15Jan 1, 2020Updated 6 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Open Computational Chemistry in C++☆22Feb 11, 2026Updated 3 weeks ago
- Create atomistic structures with ASE, rdkit and packmol☆24Updated this week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆84May 15, 2025Updated 9 months ago
- C++ based DFT program for educational purposes☆63Dec 14, 2024Updated last year
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Jan 20, 2025Updated last year
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆68Dec 29, 2025Updated 2 months ago
- Tool for finding atomic environments in crystal structures☆23May 20, 2025Updated 9 months ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Jul 1, 2024Updated last year
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- for Quantum Crystallography☆28Updated this week
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆58Feb 6, 2026Updated last month
- GUI4dft - first free SIESTA oriented GUI☆28Jan 25, 2026Updated last month
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Dec 11, 2025Updated 2 months ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 4 months ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 4 years ago
- Ab Initio Energies☆10Nov 22, 2025Updated 3 months ago
- ☆10Sep 27, 2024Updated last year
- Multi-collinear functional☆10Feb 12, 2026Updated 3 weeks ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated last year
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- A wrapper for Multiwfn (Linux) written in bash.☆10Sep 10, 2019Updated 6 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- Website documentation for the VeloxChem program.☆16Oct 21, 2025Updated 4 months ago
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- The core of the SEAMM environment and graphical interface.☆14Feb 26, 2026Updated last week
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Oct 17, 2023Updated 2 years ago