Jonas-Finkler / ewald-summation
Efficient and easy to use fortran implementation of the Ewald summation method
☆13Updated last year
Alternatives and similar repositories for ewald-summation:
Users that are interested in ewald-summation are comparing it to the libraries listed below
- Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems☆18Updated 7 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆47Updated this week
- Library first implementation of the D3 dispersion correction☆59Updated last month
- Tight Binding Machine Learning Toolkit☆35Updated last week
- This is a mirror. Please check our main website on gitlab.☆27Updated this week
- A many-body extension of the FLARE code.☆36Updated 2 years ago
- ☆44Updated 7 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆43Updated 3 months ago
- ASE density-functional tight-binding calculator☆63Updated 2 months ago
- Open Source Exascale Computational Chemistry Software☆25Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated last month
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆80Updated 7 months ago
- ☆28Updated last week
- Many-body dispersion library☆54Updated 3 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆16Updated 4 years ago
- Public releases of the NeuralIL differentiable neural-network force field☆13Updated 4 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- optking: A molecular geometry optimization program☆22Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆32Updated this week
- ☆40Updated 5 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆40Updated last month
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated last year
- An API for the Polarizable Continuum Model☆33Updated last year
- Computing representations for atomistic machine learning☆64Updated last week
- helPME: an efficient library for particle mesh Ewald☆27Updated 2 years ago
- Atomistic Manipulation Toolkit☆35Updated 5 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- Finite element methods for electronic structure calculations on small systems☆35Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 5 months ago