A library for using machine-learned exchange-correlation functionals for density-functional theory
☆21Sep 18, 2021Updated 5 years ago
Alternatives and similar repositories for libnxc
Users that are interested in libnxc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of a machine learned density functional☆39Jun 17, 2024Updated 2 years ago
- ☆39Jul 20, 2019Updated 7 years ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆29Jun 12, 2026Updated 3 months ago
- Molecular and crystal electromagnetic properties☆29May 5, 2025Updated last year
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Electronic structure code using G0W0 and GW0 calculations for realistic materials☆11Aug 24, 2020Updated 6 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated last year
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆14Updated this week
- ☆15Jul 28, 2026Updated 2 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Multi-collinear functional☆11Feb 12, 2026Updated 7 months ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- ☆23Jan 25, 2023Updated 3 years 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.
- Donostia Natural Orbital Functional Software☆31May 18, 2026Updated 4 months ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- ☆28Jun 23, 2024Updated 2 years ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated 2 months ago
- Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations☆10Mar 5, 2024Updated 2 years ago
- C++ library for tensor computations☆37Apr 27, 2023Updated 3 years ago
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 4 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.
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆30Sep 11, 2026Updated 3 weeks ago
- optking: A molecular geometry optimization program☆27Jun 1, 2026Updated 4 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- PySCF with auto-differentiation☆116Sep 21, 2026Updated 2 weeks ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 3 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- IQmol is an open source molecular editor and visualization package☆109Dec 15, 2022Updated 3 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Benchmark data for density-functional theory method development.☆22Sep 14, 2026Updated 3 weeks ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Python code for conducting cluster-correlation expansion simulations of spin qubit dynamics.☆21Mar 7, 2024Updated 2 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆208Sep 15, 2026Updated 3 weeks ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 7 months ago
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 years ago