fspiga / qe-gpu-plugin
Plug-in to accelerate Quantum ESPRESSO v5 using NVIDIA GPU
☆30Updated 7 years ago
Alternatives and similar repositories for qe-gpu-plugin:
Users that are interested in qe-gpu-plugin are comparing it to the libraries listed below
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆59Updated 5 years ago
- Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids…☆20Updated 4 years ago
- ☆19Updated 2 years ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Updated 6 months ago
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆58Updated 3 months ago
- MultiResolution Chemistry☆31Updated this week
- Library version of S. Grimmes DFTD3 code.☆11Updated 2 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated last week
- Course repository for 06-640 - Molecular simulation☆25Updated 12 years ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, mole…☆45Updated 11 months ago
- Developer repository for the LATTE code☆40Updated last week
- Quantum Chemistry Laboratory package☆19Updated 2 years ago
- Main ESPResSo++ repository☆44Updated last month
- Materials informatics framework for ab initio data repositories☆18Updated 2 years ago
- Python framework for generating and validating pseudo potentials☆42Updated last year
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆84Updated 9 months ago
- A poor man's density functional theory program☆13Updated 2 months ago
- A Universal Force Engine☆36Updated 6 years ago
- ase interface for Quantum Espresso☆21Updated 3 years ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 6 years ago
- Library for Green’s function based electronic structure theory calculations☆23Updated last month
- Data, in citable form, produced by the Coudert research group☆41Updated this week
- Make periodic table map plots and pettifor-style trend plots.☆27Updated 6 years ago
- A collection of crystal structures from first-principles simulations☆26Updated 4 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆59Updated 2 years ago
- NIST Interatomic Potential Repository property calculation tools☆22Updated 8 months ago
- Benchmark data for density-functional theory method development.☆14Updated 4 months ago
- for Quantum Crystallography☆26Updated 3 weeks ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 2 months ago