Efficient and easy to use fortran implementation of the Ewald summation method
☆19Jun 27, 2023Updated 3 years ago
Alternatives and similar repositories for ewald-summation
Users that are interested in ewald-summation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems☆17Jun 27, 2017Updated 9 years ago
- MathLib is a versatile C++ library that provides a wide range of mathematical algorithms and functions, including but not limited to tran…☆10Jun 6, 2023Updated 3 years ago
- A library to align rigid molecules and clusters☆13Jul 10, 2026Updated 2 weeks ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆34Oct 30, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Framework to evaluate UMLFFs on experimental data☆15Updated this week
- Crsytal simulation tools☆10Jul 21, 2026Updated last week
- Fortran 2003 interface bindings to POSIX Threads.☆11Jun 5, 2020Updated 6 years ago
- ☆19Mar 14, 2023Updated 3 years ago
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated last year
- A Sobol sequence generator for Scala and Javascript☆15Feb 15, 2020Updated 6 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- A benchmark for Large Atomistic Models☆20Jul 20, 2026Updated last week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆31Sep 28, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- Electronegativity equilibration model for atomic partial charges☆26Updated this week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Jul 20, 2026Updated last week
- ☆20Jul 21, 2026Updated last week
- ☆19Updated this week
- Reverse Monte Carlo refinement of diffuse scattering from single crystals☆11Sep 20, 2023Updated 2 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- C++/CUDA Implementation of the most popular reaction-diffusion dynamics☆16Nov 17, 2023Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆29Jan 16, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆23Jun 2, 2024Updated 2 years ago
- AiiDA tutorials web site☆24Oct 2, 2025Updated 9 months ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- ASR library☆14Dec 3, 2018Updated 7 years ago
- ☆11Oct 28, 2022Updated 3 years ago
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2…☆16May 26, 2026Updated 2 months ago
- A C++ software tool for generating and analyzing model bulk heterojunction morphologies in a parallel computing environment☆12Nov 27, 2020Updated 5 years ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Phonons from ML force fields☆24Mar 22, 2026Updated 4 months ago
- Software package for simulation, graphics and analysis tools for atomistic simulations of magnetic materials.☆10Nov 27, 2025Updated 8 months ago
- ☆13Dec 3, 2024Updated last year
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated last month