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
amber chem gpu Amber (originally Assisted Model Building with Energy Refinement) is software for performing molecular dynamics and structure prediction.
cellpose bio gpu a generalist algorithm for cellular segmentation
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.
cryosparc data gpu CryoSPARC is a state of the art scientific software platform for cryo-electron microscopy (cryo-EM) used in research and drug discovery pipelines.
deeplabcut bio gpu DeepLabCut is a toolbox for markerless pose estimation of animals performing various tasks.
gpumd chem 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 bio gpu GPU Regridding of arbitrary 3-D/2-D MRI data
gromacs chem gpu GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
isaacgym data gpu NVIDIA’s physics simulation environment for reinforcement learning research.
jdftx phys gpu JDFTx is a plane-wave density-functional theory (DFT) code designed to be as easy to develop with as it is easy to use.
lammps chem gpu LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel computers.
mumax3 tools gpu GPU accelerated micromagnetic simulator.
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.