ChemAI-Lab / molpipxLinks
☆37Updated 2 months ago
Alternatives and similar repositories for molpipx
Users that are interested in molpipx are comparing it to the libraries listed below
Sorting:
- A high performance N-dimensional array library for Rust☆38Updated last month
- ODE solver library in Rust☆66Updated this week
- ☆58Updated this week
- Fast Multipole Methods in Rust☆11Updated this week
- A Rust Library for High-Performance Tensor Exchange with Python☆47Updated 2 weeks ago
- Generalized (hyper-) dual numbers in rust☆69Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆74Updated last week
- symmetric matrices algorithms to compute eigenvalue/eigenvector pairs☆43Updated 3 years ago
- Calculation of Wigner symbols and related constants☆11Updated last month
- A rust crate for mathematics and science☆40Updated last year
- A rust fork to work towards Enzyme integration☆90Updated 3 weeks ago
- N-dimensional interpolation methods in Rust, no-std compatible☆18Updated 3 months ago
- An n-dimensional rust tensor library☆18Updated last week
- Efficient global optimization toolbox in Rust: bayesian optimization, mixture of gaussian processes, sampling methods☆121Updated this week
- Rust bindings to chemfiles☆14Updated last year
- Rust Scientific Libary. ODE and DAE (Runge-Kutta) solvers. Special functions (Bessel, Elliptic, Beta, Gamma, Erf). Linear algebra. Sparse…☆159Updated last week
- COBYLA optimizer for Rust☆16Updated last year
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆10Updated last year
- Einstein summation for Rust☆40Updated 4 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- A high-performance library for numerically solving differential equations in Rust☆56Updated this week
- A collection of examples leveraging the ndarray ecosystem.☆18Updated 5 years ago
- 🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package☆8Updated 3 years ago
- ☆88Updated 5 months ago
- Fast stochastic simulator for chemical reaction networks☆46Updated last month
- Quantum Chemistry in Rust, Author Brent☆8Updated 2 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 3 years ago
- molecular mechanics optimisation☆16Updated last year
- Multidimensional array for Rust☆18Updated 3 weeks ago
- ☆12Updated last month