Linear implementation of DFT calculations (CPU and GPU)
☆28Mar 9, 2026Updated last month
Alternatives and similar repositories for lio
Users that are interested in lio are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- QMCube: An all-purpose suite for multiscale QM/MM calculations☆13Dec 13, 2024Updated last year
- PCA and normal mode analysis of proteins☆20May 16, 2024Updated last year
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆203Updated this week
- A kd-tree implementation in Fortran by Matthew B. Kennel☆11Jun 29, 2025Updated 9 months ago
- Symbiotic computational chemistry; Public repository.☆20Jan 12, 2018Updated 8 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Jul 24, 2021Updated 4 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 2 months ago
- Molecular Orbital PACkage☆171Updated this week
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 2 months ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated 2 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Computational chemistry with free and open source software☆19Feb 2, 2022Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- Main repository for METAGUI3☆20Jun 19, 2021Updated 4 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- gammcor code☆11Mar 10, 2026Updated last month
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Jun 12, 2020Updated 5 years ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- ERKALE -- HF/DFT from Hel☆53Jan 25, 2026Updated 2 months ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit…☆30Aug 17, 2025Updated 7 months ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last month
- Dyson equation solvers for Green's function methods☆12Feb 25, 2026Updated last month
- This is a mirror. Please check our main website on gitlab.☆30Jan 14, 2026Updated 2 months ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆33Jul 11, 2023Updated 2 years ago
- Automatic code generation of Fast Multipole and Barnes-Hut operators☆17Oct 25, 2022Updated 3 years ago
- Automated calculation of cavity in molecular cages☆25Dec 7, 2025Updated 4 months ago
- Hartree Fock solver☆26Apr 1, 2018Updated 8 years ago
- Brilliantly Advanced General Electronic-structure Library☆120Mar 31, 2025Updated last year
- 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.
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Mar 6, 2024Updated 2 years ago
- A Consensus Docking Plugin for PyMOL☆85Jun 10, 2024Updated last year
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated 10 months ago
- Scatterbar - data visualization for proportional data across many spatially resolved coordinates☆11Mar 3, 2025Updated last year
- Framework for Molecular Aggregate Excitation☆31Mar 22, 2026Updated 2 weeks ago
- Shiny Web Application for Drug Target Identification with Large-Scale Public Binding Affinities Data☆12Sep 19, 2024Updated last year