Kohn-Sham Python-based inversion Evaluation Software
☆16Dec 22, 2021Updated 4 years ago
Alternatives and similar repositories for KSPies
Users that are interested in KSPies are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- Donostia Natural Orbital Functional Software☆27May 18, 2026Updated 3 months ago
- MultiResolution Chemistry☆44Jul 15, 2026Updated last month
- Benchmark data for density-functional theory method development.☆20Updated this week
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆29Jun 12, 2026Updated 2 months ago
- AI Agents on 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.
- Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.☆11Aug 20, 2026Updated last week
- ☆39Jul 20, 2019Updated 7 years ago
- Exchange correlation functionals translated from libxc to jax☆53Mar 24, 2025Updated last year
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆25Jul 2, 2026Updated last month
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆21Sep 18, 2021Updated 4 years ago
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated last month
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Python library for real space quantum Monte Carlo☆101Updated this 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.
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- Utilities for use in codes for the simulation of strongly correlated electrons☆11Nov 17, 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, …☆51Aug 10, 2026Updated 2 weeks ago
- Finite element methods for electronic structure calculations on small systems☆43Updated this week
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- Automatic MR based on PySCF☆18Jan 25, 2026Updated 7 months ago
- Molecular and crystal electromagnetic properties☆29May 5, 2025Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆46May 29, 2026Updated 3 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- 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.
- 케이브 오브 커드 한글화☆15Jan 30, 2026Updated 7 months ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆53Mar 27, 2026Updated 5 months ago
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 2 months ago
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆21Oct 12, 2025Updated 10 months ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 9 months ago
- Combining Psi4 and Numpy for education and development.☆399Jan 8, 2024Updated 2 years ago
- A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.☆25Jun 25, 2026Updated 2 months ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 3 months ago
- AI Agents on 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.
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 6 months ago
- C++ library for tensor computations☆37Apr 27, 2023Updated 3 years ago
- Pythonic electronic structure theory.☆23Updated this week
- Python bindings for TBLIS☆19Aug 16, 2026Updated 2 weeks ago
- ☆20Aug 18, 2026Updated last week
- python workflow for GW-BSE calculation☆32Jun 16, 2023Updated 3 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Oct 7, 2022Updated 3 years ago