Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
☆26Mar 9, 2026Updated 2 weeks ago
Alternatives and similar repositories for chmpy
Users that are interested in chmpy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- for Quantum Crystallography☆28Updated this week
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13Updated this week
- Crystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more☆24Mar 18, 2026Updated last week
- Software for dynamic spherical harmonic analysis☆10May 1, 2020Updated 5 years ago
- The IUCr CIF core dictionary☆22Mar 16, 2026Updated last week
- 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.
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 6 months ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- A modern C++ library for high-performance configuration interaction methods☆20Feb 3, 2026Updated last month
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆88Feb 8, 2026Updated last month
- Seamless Numpy-UBlas interoperability☆12Aug 6, 2018Updated 7 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Mar 16, 2026Updated last week
- Material used during the Scientific Computing Group's C/C++ course in the Dept. of Computer Science, Durham University, September 11-22 2…☆10Jun 26, 2024Updated last year
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 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.
- Main repository for the CP-PAW code☆12Mar 19, 2026Updated last week
- Principal Interacting Orbital☆16Jul 19, 2022Updated 3 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆32Updated this week
- ☆19Mar 20, 2026Updated last week
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated last year
- Spin-projected Unrestricted Hartree-Fock program☆10Aug 25, 2025Updated 7 months ago
- Multi-collinear functional☆10Feb 12, 2026Updated last month
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Generate isosurface from density data☆14Mar 7, 2026Updated 2 weeks ago
- Predict the band gap energy for inorganic materials☆19Apr 21, 2024Updated last year
- Band gaps of are intrinsic physical properties of periodic structures, for example, mechanical metamaterials or phononic crystals, which …☆22Sep 23, 2021Updated 4 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Mar 20, 2026Updated last week
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- 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
- 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.
- Mychem is an extension for MySQL that makes possible to use cheminformatics functions within SQL queries.☆22Jun 7, 2025Updated 9 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆47Mar 19, 2026Updated last week
- ☆12Oct 7, 2020Updated 5 years ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- ☆19Jul 25, 2022Updated 3 years ago
- ☆17Mar 16, 2026Updated last week