LLNL / mgmolLinks
MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.
☆42Updated last week
Alternatives and similar repositories for mgmol
Users that are interested in mgmol are comparing it to the libraries listed below
Sorting:
- Developer repository for the LATTE code☆46Updated 3 weeks ago
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆26Updated 3 weeks ago
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆64Updated 5 years ago
- A CUDA project for Molecular Dynamics, Brownian Dynamics, Hydrodynamics... intended to simulate a very generic system constructing a simu…☆61Updated 3 weeks ago
- DFT-FE: Real-space DFT calculations using Finite Elements☆151Updated this week
- Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations☆82Updated 9 months ago
- Automatic code generation of Fast Multipole and Barnes-Hut operators☆18Updated 3 years ago
- Molecular dynamics proxy application based on Cabana☆21Updated 8 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆51Updated last week
- Main ESPResSo++ repository☆45Updated 3 weeks ago
- Open Source Exascale Quantum Chemistry Software☆28Updated 2 weeks ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 4 years ago
- MultiResolution Chemistry☆36Updated 2 weeks ago
- Topological Analysis for Molecular Systems☆17Updated 6 years ago
- Library for Green’s function based electronic structure theory calculations☆28Updated 5 months ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Monte Carlo and Molecular Dynamics Simulation Package☆92Updated last year
- Neural functional theory for inhomogeneous fluids - Tutorial☆13Updated 5 months ago
- MultiResolution Computation Program Package☆12Updated last week
- 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 last year
- This is a mirror. Please check our main website on gitlab.☆28Updated last week
- Positively Split Ewald☆21Updated 4 years ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆24Updated last month
- Up-scale python functions for high-performance computing (HPC)☆53Updated last week
- Domain specific library for electronic structure calculations☆155Updated last week
- ScaFaCoS library for Fast Coulomb Solvers☆30Updated 8 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆39Updated last week
- Library first implementation of the D3 dispersion correction☆71Updated 2 months ago
- C++ Chemical Kinetics, Thermodynaimics, and Transport Library☆25Updated 3 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆22Updated last year