Pinned

1. materialsproject/pymatgen materialsproject/pymatgen Public

   Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

   Python 1.4k 825

2. ProDAR ProDAR Public

   PyTorch implementation of Protein Dynamically Activated Residues (ProDAR) for dyamics-informed protein function prediction/annotation

   Python 3 3

3. culsm culsm Public

   CUDA C++ code implementing GPU-accelerated Lattice Spring Model (CuLSM) simulations.

   C++ 4 1

4. csh4lmp csh4lmp Public

   The computational modeling tool for custom atomistic model of calcium-silicate-hydrates (C-S-H)

   C++ 11 5

5. CADReality CADReality Public

   3D realtime design drawing, modification and presentation using augmented reality technology on the Unity platform.

   C# 9 2

6. materialsproject/atomate2 materialsproject/atomate2 Public

   atomate2 is a library of computational materials science workflows

   Python 124 68