Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
☆30Oct 31, 2026Updated this week
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:
- Crystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more☆32Mar 18, 2026Updated 7 months ago
- Generate isosurface from density data☆15Sep 7, 2026Updated last month
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13Updated this week
- for Quantum Crystallography☆32Updated this week
- Open Computational Chemistry in C++☆38Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆25Oct 14, 2026Updated 3 weeks ago
- Main repository for the CP-PAW code☆15Oct 29, 2026Updated last week
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆102Updated this week
- QuAcK: a software for emerging quantum electronic structure methods☆37Updated this week
- Python function that performs a balanced cut-tree of a SciPy linkage matrix☆13Jul 19, 2023Updated 3 years ago
- The IUCr CIF core dictionary☆24Oct 20, 2026Updated 2 weeks ago
- Software for analysis of time-resolved and transient absorption data from pump-probe experiments (1D) and 2D-IR☆17Aug 27, 2026Updated 2 months ago
- Auxiliary tools for automated atomistic and coarse-grained molecular dynamics simulations using gromacs☆11Apr 23, 2021Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Descriptors (isometry invariants) of crystals based on geometry.☆44Sep 6, 2026Updated 2 months ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 5 months ago
- Efficient visualization of particle data supporting several rendering engines.☆15Dec 10, 2021Updated 4 years ago
- Seamless Numpy-UBlas interoperability☆13Aug 6, 2018Updated 8 years ago
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆20Apr 27, 2024Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆50Updated this week
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated 2 years ago
- A modern C++ library for high-performance configuration interaction methods☆23Apr 27, 2026Updated 6 months 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.
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆29Oct 26, 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 2 years ago
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 4 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆27Jun 2, 2022Updated 4 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- Monte Carlo Configuration Interaction program☆12Mar 22, 2014Updated 12 years ago
- Donostia Natural Orbital Functional Software☆31May 18, 2026Updated 5 months ago
- SOC integrals generator with atomic mean field approximation☆12Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆25Updated this week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- AUTOMATON: A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase.☆12Feb 11, 2020Updated 6 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- Multi-collinear functional☆12Feb 12, 2026Updated 8 months ago