☆10Mar 5, 2026Updated 2 weeks ago
Alternatives and similar repositories for SlaterGPU
Users that are interested in SlaterGPU are comparing it to the libraries listed below
Sorting:
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- ☆12Aug 4, 2025Updated 7 months ago
- 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
- Associated Legendre Polynomials and Spherical Harmonics in Julia☆16Nov 18, 2025Updated 4 months ago
- SALMON 2.0.0 Development Repository☆15Updated this week
- The main branch of the Pyxaid code☆12May 12, 2017Updated 8 years ago
- Store your chemical data in a single file!☆12May 7, 2025Updated 10 months ago
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 6 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆22Aug 12, 2025Updated 7 months ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Adaptive landscape flattening scripts for MSLD☆17Mar 10, 2026Updated last week
- ☆24Oct 9, 2025Updated 5 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆77May 23, 2025Updated 9 months ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated last month
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- An optimized libcint branch for X86 architecture☆31Nov 17, 2025Updated 4 months ago
- ☆10Sep 27, 2024Updated last year
- Ab Initio Energies☆10Nov 22, 2025Updated 3 months ago
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆10Sep 10, 2023Updated 2 years ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆47Mar 2, 2026Updated 2 weeks ago
- Multi-collinear functional☆10Feb 12, 2026Updated last month
- Computing with B-series in Julia☆30Mar 2, 2026Updated 2 weeks ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Mar 5, 2026Updated 2 weeks ago
- A collection of functionality around rooted trees to generate order conditions for Runge-Kutta methods in Julia for differential equation…☆38Mar 9, 2026Updated last week
- Easy-to-use Spherical Harmonics, based on FastTransforms.jl☆24Sep 16, 2024Updated last year
- A number format that inspects your code by logging the arithmetic results.☆42Jun 6, 2022Updated 3 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- ☆29Jul 15, 2025Updated 8 months ago
- How to use node-local MPI rank IDs to manually map MPI ranks to GPUs☆14Apr 22, 2020Updated 5 years ago
- Womanium Quantum+AI 2024 Projects☆11Aug 10, 2024Updated last year
- A decoding algorithm for quantum error correcting codes.☆18Feb 8, 2026Updated last month
- Basic programs for generating Slater-Koster files for the DFTB-method☆28Feb 6, 2025Updated last year
- ☆13Aug 27, 2019Updated 6 years ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- ☆12Jan 29, 2018Updated 8 years ago