Stars 8000
A code to generate atomic structure with symmetry
In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
A comprehensive toolkit for predicting free energies
This is an online course where you can learn and master the skill of low-level performance analysis and tuning.
[TMLR 2023] Training and simulating MD with ML force fields
A collection of QM data for training potential functions
✨ Innovative and open-source visualization application that transforms various data formats, such as JSON, YAML, XML, CSV and more, into interactive graphs.
This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Rust numeric library with high performance and friendly syntax
The lean application framework for Python. Build sophisticated user interfaces with a simple Python API. Run your apps in the terminal and a web browser.
Parallel Computing and Scientific Machine Learning (SciML): Methods and Applications (MIT 18.337J/6.338J)
ChemCharts is a module that allows you to plot chemical space in various figure types
Material for the 2021 GPU workshop at JuliaCon
🦀 Small exercises to get you used to reading and writing Rust code!
My tools for the Slurm HPC workload manager
How to write a very simple JIT compiler
Lightning-fast and Powerful Code Editor written in Rust