CRYSTAL is an ab initio electronic structure program, concentrating on density functional theory (DFT) for periodic systems. Unusually, the software uses a Gaussian Basis set. Read more about CRYSTAL and

USolv USolv is a machine learning approach to predicting protein crystal solvent content, which can be a key bottleneck in the protein structure solution pipeline. The models are based on the Vit-V-Net transformer and U-Net convolutional neural network architectures, developed using PyTorch in Python.    

CHAPSim2 (CHannel And Pipe flow Simulation) CHAPSim2 is a high-fidelity computational fluid dynamics solver designed for numerical solutions of turbulence and heat transfer in canonical configurations, enabling detailed investigation of

Multiscale Universal Interface (MUI) Multiscale Universal Interface (MUI) is a lightweight, header-only C++ library (with wrappers for Python, C and Fortran) that enables scalable, minimally intrusive coupling of hetrerogeneous multi-physics