Efficient and easy to use fortran implementation of the Ewald summation method
☆19Jun 27, 2023Updated 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. 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 8 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Oct 30, 2022Updated 3 years ago
- A library to align rigid molecules and clusters☆12Mar 17, 2026Updated last week
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 years ago
- Crsytal simulation tools☆10Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Fortran 2003 interface bindings to POSIX Threads.☆11Jun 5, 2020Updated 5 years ago
- ☆19Mar 14, 2023Updated 3 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆37Dec 17, 2025Updated 3 months ago
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 11 months ago
- A Sobol sequence generator for Scala and Javascript☆15Feb 15, 2020Updated 6 years ago
- ☆21Jun 2, 2024Updated last year
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Sep 28, 2020Updated 5 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A 22.9 million carbon atom dataset☆15Mar 7, 2023Updated 3 years ago
- Phonons from ML force fields☆23Mar 22, 2026Updated last week
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 2 months 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)☆28Jan 16, 2024Updated 2 years ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆25Feb 14, 2025Updated last year
- AiiDA tutorials web site☆24Oct 2, 2025Updated 5 months ago
- Takum arithmetic C99 reference implementation☆22Nov 24, 2025Updated 4 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- ☆10Oct 28, 2022Updated 3 years ago
- ASR library☆14Dec 3, 2018Updated 7 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Backend for the Catalysis-hub database build with Flask, GraphQL and SQLAlchemy☆13Nov 24, 2025Updated 4 months ago
- A C++ software tool for generating and analyzing model bulk heterojunction morphologies in a parallel computing environment☆11Nov 27, 2020Updated 5 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years 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
- ☆14Dec 3, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Framework for Molecular Aggregate Excitation☆31Mar 22, 2026Updated last week
- A flexible, templated GPU library of neighbor search algorithms.☆12Jul 22, 2021Updated 4 years ago
- This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2…☆14Mar 13, 2026Updated 2 weeks ago
- Visualize interactively phonon dispersions and their eigenvectors☆14Feb 7, 2025Updated last year
- Reverse Monte Carlo refinement of diffuse scattering from single crystals☆11Sep 20, 2023Updated 2 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year