n2v: Density-to-potential Inversion Suite
☆24Aug 29, 2022Updated 3 years ago
Alternatives and similar repositories for n2v
Users that are interested in n2v are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- Donostia Natural Orbital Functional Software☆25May 18, 2026Updated 3 weeks ago
- Dyson equation solvers for Green's function methods☆12May 11, 2026Updated last month
- ☆19Jul 25, 2022Updated 3 years ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 11 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Open Orbital Optimizer☆35May 21, 2026Updated 3 weeks ago
- Ab Initio Energies☆10Nov 22, 2025Updated 6 months ago
- Multi-collinear functional☆10Feb 12, 2026Updated 4 months ago
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated last year
- 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
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Exchange correlation functionals translated from libxc to jax☆52Mar 24, 2025Updated last year
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆25Nov 7, 2025Updated 7 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆37Mar 19, 2026Updated 2 months 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.
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated last week
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆53Jun 5, 2026Updated last week
- Spin-projected Unrestricted Hartree-Fock program☆10Apr 4, 2026Updated 2 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆51Mar 27, 2026Updated 2 months ago
- MultiResolution Chemistry☆43May 26, 2026Updated 2 weeks ago
- ☆19Apr 30, 2026Updated last month
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆22Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- ☆39Jul 20, 2019Updated 6 years ago
- Benchmark data for density-functional theory method development.☆19May 22, 2026Updated 3 weeks ago
- gammcor code☆11Mar 10, 2026Updated 3 months ago
- A Computational Chemistry DataBase☆44Jun 28, 2021Updated 4 years ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆23Aug 12, 2025Updated 10 months ago
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆21Sep 18, 2021Updated 4 years ago
- Pythonic electronic structure theory.☆23Updated this week
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 7 months ago
- ☆15Jun 1, 2026Updated last week
- 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
- ☆10Sep 27, 2024Updated last year
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jan 20, 2026Updated 4 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- SOC integrals generator with atomic mean field approximation☆10Apr 26, 2026Updated last month