Jonas-Finkler / ewald-summationLinks
Efficient and easy to use fortran implementation of the Ewald summation method
☆19Updated 2 years ago
Alternatives and similar repositories for ewald-summation
Users that are interested in ewald-summation are comparing it to the libraries listed below
Sorting:
- Atomistic Manipulation Toolkit☆36Updated 3 months ago
- Library first implementation of the D3 dispersion correction☆75Updated 3 months ago
- Many-body dispersion library☆57Updated last month
- Tight Binding Machine Learning Toolkit☆44Updated 2 weeks ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 9 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated last week
- ASE density-functional tight-binding calculator☆68Updated 10 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 7 months ago
- ☆30Updated 5 years ago
- Statistical Mechanics on Lattices☆90Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆34Updated 3 years ago
- 2017-09-26 Linux source.☆20Updated 3 years ago
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated 2 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 7 months ago
- Public releases of the NeuralIL differentiable neural-network force field☆14Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 6 months ago
- Developer repository for the LATTE code☆46Updated 2 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- high dimensional neural network potential☆22Updated 3 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last month