Please note that certain modules can only run on specific GPU types. This will be displayed in a message upon loading the module. Certain software applications may also able to take advantage of the advanced capabilities provided by the NVIDIA DGX BasePOD™.


Module Category Description
alphafold bio gpu Open source code for AlphaFold
berkeleygw phys gpu The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle properties and the optical responses of a large variety of materials from bulk periodic crystals to nanostructures such as slabs, wires and molecules.
clara-parabricks bio gpu NVIDIA Parabricks is the only GPU-accelerated computational genomics toolkit that delivers fast and accurate analysis for sequencing centers, clinical teams, genomics researchers, and next-generation sequencing instrument developers.
deeplabcut bio gpu DeepLabCut is a toolbox for markerless pose estimation of animals performing various tasks.
gpumd %!s(<nil>) gpu GPUMD stands for Graphics Processing Units Molecular Dynamics. It is a general-purpose molecular dynamics (MD) code fully implemented on graphics processing units (GPUs).
gpunufft %!s(<nil>) gpu GPU Regridding of arbitrary 3-D/2-D MRI data
isaacgym data gpu NVIDIA’s physics simulation environment for reinforcement learning research.
lightgbm data gpu LightGBM is a gradient boosting framework that uses tree based learning algorithms.
ocp-models chem gpu ocp-models is the modeling codebase for the Open Catalyst Project. It provides implementations of state-of-the-art ML algorithms for catalysis that take arbitrary chemical structures as input to predict energy / forces / positions
openmm chem gpu OpenMM is a toolkit for molecular simulation using high performance GPU code.
pytorch data gpu PyTorch is a deep learning framework that puts Python first. It provides Tensors and Dynamic neural networks in Python with strong GPU acceleration.
quantumespresso chem gpu Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
rapidsai data gpu The RAPIDS suite of open source software libraries and APIs gives you the ability to execute end-to-end data science and analytics pipelines entirely on GPUs. Licensed under Apache 2.0, RAPIDS is incubated by NVIDIA based on extensive hardware and data science science experience. RAPIDS utilizes NVIDIA CUDA primitives for low-level compute optimization, and exposes GPU parallelism and high-bandwidth memory speed through user-friendly Python interfaces.
sgp data gpu Gossip-based distributed optimization algorithms implemented in PyTorch
tensorflow data gpu TensorFlow is an open-source software library for Machine Intelligence.
yambo phys gpu YAMBO implements Many-Body Perturbation Theory (MBPT) methods (such as GW and BSE) and Time-Dependent Density Functional Theory (TDDFT), which allows for accurate prediction of fundamental properties as band gaps of semiconductors, band alignments, defect quasi-particle energies, optics and out-of-equilibrium properties of materials.