JuliaMolSim / Molly.jl
Molecular simulation in Julia
☆389Updated this week
Related projects: ⓘ
- Density-functional toolkit☆426Updated last week
- Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and …☆456Updated last week
- Graph-based molecule modeling toolkit for cheminformatics☆195Updated 2 weeks ago
- Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-paramete…☆194Updated this week
- Scientific machine learning (SciML) benchmarks, AI for science, and (differential) equation solvers. Covers Julia, Python (PyTorch, Jax),…☆319Updated this week
- Fermi quantum chemistry program☆135Updated 5 months ago
- Data driven modeling and automated discovery of dynamical systems for the SciML Scientific Machine Learning organization☆405Updated last month
- Classical and quantum Monte Carlo simulations in Julia☆186Updated 10 months ago
- A Julian abstract interface for atomic structures.☆82Updated last week
- High-performance and differentiation-enabled nonlinear solvers (Newton methods), bracketed rootfinding (bisection, Falsi), with sparsity …☆229Updated this week
- A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics☆128Updated 4 months ago
- A Julia package to perform Bifurcation Analysis☆301Updated this week
- Error propagation calculator and library for physical measurements. It supports real and complex numbers with uncertainty, arbitrary pre…☆486Updated 4 months ago
- Linear operators for discretizations of differential equations and scientific machine learning (SciML)☆285Updated last year
- Automatic Finite Difference PDE solving with Julia SciML☆157Updated last week
- Mathematical Optimization in Julia. Local, global, gradient-based and derivative-free. Linear, Quadratic, Convex, Mixed-Integer, and Nonl…☆716Updated this week
- A component of the DiffEq ecosystem for enabling sensitivity analysis for scientific machine learning (SciML). Optimize-then-discretize, …☆329Updated last week
- GPU Programming with Julia - course at the Swiss National Supercomputing Centre (CSCS), ETH Zurich☆242Updated 2 years ago
- A common interface for quadrature and numerical integration for the SciML scientific machine learning organization☆225Updated 3 weeks ago
- GPU-acceleration routines for DifferentialEquations.jl and the broader SciML scientific machine learning ecosystem☆283Updated last month
- Julia bindings for the Enzyme automatic differentiator☆440Updated this week
- Documentation for the DiffEq differential equations and scientific machine learning (SciML) ecosystem☆274Updated last week
- Distributed High-Performance Symbolic Regression in Julia☆584Updated 2 weeks ago
- High performance ordinary differential equation (ODE) and differential-algebraic equation (DAE) solvers, including neural ordinary differ…☆535Updated this week
- Physical quantities with arbitrary units☆603Updated 2 months ago
- Elegant & Performant Scientific Machine Learning in Julia☆479Updated this week
- Grid-based approximation of partial differential equations in Julia☆691Updated this week
- Julia package for function approximation☆538Updated 2 months ago
- Formatted output of timed sections in Julia☆650Updated last month
- Solution of nonlinear multiphysics partial differential equation systems using the Voronoi finite volume method☆195Updated this week