kratman / LICHEM_QMMMView external linksLinks
Symbiotic computational chemistry; Public repository.
☆20Jan 12, 2018Updated 8 years ago
Alternatives and similar repositories for LICHEM_QMMM
Users that are interested in LICHEM_QMMM are comparing it to the libraries listed below
Sorting:
- QUICK, a GPU-enabled ab intio quantum chemistry software. Now move to the main branch: https://github.com/merzlab/QUICK☆11Jan 19, 2015Updated 11 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- Real time monitoring and visualization of Amber MD simulations☆16Feb 6, 2020Updated 6 years ago
- Hartree Fock solver☆26Apr 1, 2018Updated 7 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 2 years ago
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- Parallel implementation of the Effective Fragment Potential Method☆26Sep 18, 2025Updated 4 months ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated 8 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 3 weeks ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Linear implementation of DFT calculations (CPU and GPU)☆28Sep 10, 2025Updated 5 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Calculation of Wigner symbols and related constants☆11May 13, 2025Updated 9 months ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- Website documentation for the VeloxChem program.☆15Oct 21, 2025Updated 3 months ago
- ☆15Oct 9, 2025Updated 4 months ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 5 months ago
- Rust bindings to chemfiles☆15Oct 24, 2025Updated 3 months ago
- Python bindings for TNG file format☆13Oct 14, 2025Updated 4 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Feb 6, 2026Updated last week
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Oct 21, 2024Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆57Jan 10, 2026Updated last month
- A library that enables code interoperability via the MolSSI Driver Interface.☆35Jan 29, 2026Updated 2 weeks ago
- GNN models and Datasets for Halogen BDEs☆13Nov 2, 2023Updated 2 years ago
- 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 Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 5 years ago
- ERKALE -- HF/DFT from Hel☆52Jan 25, 2026Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 7 months ago
- Single Page Web Application for displaying and studying molecular models☆31Jun 23, 2024Updated last year
- Reference implementation of GW☆13Jul 22, 2019Updated 6 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Aug 20, 2024Updated last year
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago