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GOVERNING DOWNLOAD TERMS: Use of this container is governed by the NVIDIA Software License Agreement and Product-Specific Terms for NVIDIA AI Products.

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ALCHEMI Batched Molecular Dynamics NIM Overview

Description:

ALCHEMI NIM for Batched Molecular Dynamics (BMD) performs molecular dynamics simulations using machine learning interatomic potentials (MLIPs). This NIM can simulate NVE, NVT, and NPT ensembles. This container houses the MACE-MPA-O model. The container components are ready for commercial/non-commercial use.

Third-Party Community Consideration

The model embedded in the container is not owned or developed by NVIDIA. This model has been developed and built to a third-party’s requirements for this application and use case; see link to Non-NVIDIA MACE-MPA-0 Model Card.

License/Terms of Use:

The NIM container is governed by the NVIDIA AI Product Agreement;\nand the use of this model is governed by the model's original MIT License.

Deployment Geography:

Global

Release Date:

03/13/2026 via NGC

Program Classes

The following models are housed within the ALCHEMI Batched Geometry Relaxation Container.

\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n

tr:nth-child(odd)]:bg-surface-sunken\">

Model Name & Link	Use Case	How to Pull the Model
MACE-MP-0	Predicting many-body atomic interactions and generating force fields	Automatic

Deployment Details

NVIDIA NIM, part of NVIDIA AI Enterprise, is a set of easy-to-use microservices\ndesigned to accelerate deployment of generative AI across cloud, data center, and\nworkstations.

Benefits of self-hosted NIMs:

Deploy anywhere and maintain control of generative AI applications and data
Streamline AI application development with industry standard APIs and tools\ntailored for enterprise environments
Prebuilt containers for the latest generative AI models, offering a diverse\nrange of options and flexibility right out of the gate
Industry-leading latency and throughput for cost-effective scaling
Support for custom models out of the box so models can be trained on domain\nspecific data
Enterprise-grade software with dedicated feature branches, rigorous validation\nprocesses, and robust support structures

Getting Started with ALCHEMI Batched Geometry Relaxation NIM

Please visit the ALCHEMI Batched Molecular Dynamics NIM Documentation on how to get started.

Our AI models are designed and/or optimized to run on NVIDIA GPU-accelerated systems. By leveraging NVIDIA’s hardware (e.g. GPU cores) and software frameworks (e.g., CUDA libraries), the model achieves faster training and inference times compared to CPU-only solutions.

Reference(s):

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields
\nMACE Github Repository
\nFIRE2 Optimizer

Container Version(s):

v0.1.0 - Initial ALCHEMI Batched Molecular Dynamics NIM release.

Security Common Vulnerabilities and Exposures (CVEs)

Please review the Security Scanning tab on NGC to view the latest security scan results.\nFor certain open-source vulnerabilities listed in the scan results, NVIDIA provides a response in the form of a Vulnerability Exploitability eXchange (VEX) document. The VEX information can be reviewed and downloaded from the Security Scanning tab.

Ethical Considerations:

NVIDIA believes Trustworthy AI is a shared responsibility and we have established policies and practices to enable development for a wide array of AI applications. When downloaded or used in accordance with our terms of service, developers should work with their internal developer team to ensure these software components meet requirements for the relevant industry and use case and address unforeseen product misuse.

Users are responsible for ensuring the physical properties of model-generated molecules are appropriately evaluated and comply with applicable safety regulations and ethical standards.

Please report quality, risk, security vulnerabilities or NVIDIA AI Concerns here.

Get Help

Getting started with the NIM

Deploying and integrating the NIM is straightforward thanks to our industry standard APIs. Visit the NIM Container page for release documentation, deployment guides and more.

Enterprise Support

Get access to knowledge base articles and support cases or submit a ticket.

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\n\nALCHEMI NIM for Batched Molecular Dynamics (BMD) performs molecular dynamics simulations using machine learning interatomic potentials (MLIPs). This NIM can simulate NVE, NVT, and NPT ensembles. This container houses the [MACE-MPA-O model](https://huggingface.co/mace-foundations/mace-mpa-0/tree/main). The container components are ready for commercial/non-commercial use.
\n\n## Third-Party Community Consideration
\n\nThe model embedded in the container is not owned or developed by NVIDIA. This model has been developed and built to a third-party’s requirements for this application and use case; see link to Non-NVIDIA [MACE-MPA-0](https://github.com/ACEsuit/mace-foundations) Model Card.\n\n### License/Terms of Use:\n\nThe NIM container is governed by the [NVIDIA AI Product Agreement](\n https://www.nvidia.com/en-us/agreements/enterprise-software/product-specific-terms-for-ai-products/);\n and the use of this model is governed by the model's original [MIT License](https://huggingface.co/datasets/choosealicense/licenses/blob/main/markdown/mit.md).\n\n\n### Deployment Geography:
\n\nGlobal
\n\n### Release Date:
\n\n03/13/2026 via [NGC](https://catalog.ngc.nvidia.com/orgs/nim/teams/nvidia/containers/alchemi-bmd?version=1.0.0)
\n\n## Program Classes\n\nThe following models are housed within the ALCHEMI Batched Geometry Relaxation Container.\n\n| Model Name & Link | Use Case | How to Pull the Model |\n|:------------------|:---------|:----------------------|\n| [MACE-MP-0](https://huggingface.co/mace-foundations/mace-mpa-0/tree/main) | Predicting many-body atomic interactions and generating force fields| Automatic |\n\n## Deployment Details\n\nNVIDIA NIM, part of NVIDIA AI Enterprise, is a set of easy-to-use microservices\ndesigned to accelerate deployment of generative AI across cloud, data center, and\nworkstations.\n\nBenefits of self-hosted NIMs:\n\n- Deploy anywhere and maintain control of generative AI applications and data\n- Streamline AI application development with industry standard APIs and tools\n tailored for enterprise environments\n- Prebuilt containers for the latest generative AI models, offering a diverse\n range of options and flexibility right out of the gate\n- Industry-leading latency and throughput for cost-effective scaling\n- Support for custom models out of the box so models can be trained on domain\n specific data\n- Enterprise-grade software with dedicated feature branches, rigorous validation\n processes, and robust support structures\n\n## Getting Started with ALCHEMI Batched Geometry Relaxation NIM\n\nPlease visit the [ALCHEMI Batched Molecular Dynamics NIM Documentation](https://docs.nvidia.com/nim/alchemi/alchemi-bmd/latest/overview.html) on how to get started.\n\nOur AI models are designed and/or optimized to run on NVIDIA GPU-accelerated systems. By leveraging NVIDIA’s hardware (e.g. GPU cores) and software frameworks (e.g., CUDA libraries), the model achieves faster training and inference times compared to CPU-only solutions.
\n\n## Reference(s):\n[MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://openreview.net/forum?id=YPpSngE-ZU)
\n[MACE Github Repository](https://github.com/ACEsuit/mace)
\n[FIRE2 Optimizer](https://doi.org/10.1016/j.commatsci.2020.109584)
\n\n## Container Version(s): \n\nv0.1.0 - Initial ALCHEMI Batched Molecular Dynamics NIM release.
\n\n## Security Common Vulnerabilities and Exposures (CVEs)\n\nPlease review the Security Scanning tab on NGC to view the latest security scan results.\nFor certain open-source vulnerabilities listed in the scan results, NVIDIA provides a response in the form of a Vulnerability Exploitability eXchange (VEX) document. The VEX information can be reviewed and downloaded from the Security Scanning tab.\n\n## Ethical Considerations:\n\nNVIDIA believes Trustworthy AI is a shared responsibility and we have established policies and practices to enable development for a wide array of AI applications. When downloaded or used in accordance with our terms of service, developers should work with their internal developer team to ensure these software components meet requirements for the relevant industry and use case and address unforeseen product misuse. \n\nUsers are responsible for ensuring the physical properties of model-generated molecules are appropriately evaluated and comply with applicable safety regulations and ethical standards.
\n\nPlease report quality, risk, security vulnerabilities or NVIDIA AI Concerns [here](https://app.intigriti.com/programs/nvidia/nvidiavdp/detail).\n\n# Get Help\n\n## Getting started with the NIM\n\nDeploying and integrating the NIM is straightforward thanks to our industry standard APIs. Visit the [NIM Container page](https://docs.nvidia.com/nim/alchemi/alchemi-bmd/latest/overview.html) for release documentation, deployment guides and more.\n\n## Enterprise Support\nGet access to knowledge base articles and support cases or [submit a ticket](https://www.nvidia.com/en-us/data-center/products/ai-enterprise-suite/support/).","displayName","ALCHEMI Batched Molecular Dynamics","updatedDate",["D",1773892984952],"publisher","NVIDIA","latestVersion","1.0.0","versions",[151],"imageUrl","/api/image/nim/nvidia/containers/alchemi-bmd","rawImageUrl","canGuestDownload","latestVersionSizeInBytes",11993732187,"licenseTerms",{"_246":247,"_248":14,"_249":250,"_251":16,"_252":253},"isMultinodeEnabled","isMultiArchitecture","hasSignedTag","featureLabels",[237,238],"displayLabels",[198,199,200,201,202,203,204,205,206],"policyLabels",[],"systemLabels",[191],"products",[176,177],"hasNimMetadata",{"_178":131,"_144":187,"_140":188,"_154":189,"_182":190},{"_178":132,"_144":179,"_140":180,"_154":181,"_182":183},"name","NVIDIA AI Enterprise","Accelerate your AI agent development","https://assets.ngc.nvidia.com/products/catalog/images/product-NVAIE.jpg","supportedFeatures",[184,185,186],"UNIFIED_CATALOG","SHAREABLE_TO_USER_GROUPS","NGC_CONSOLE","NVIDIA Developer Program","Join the Developer Program for access to free tools, support, and tech resources.","https://assets.ngc.nvidia.com/products/catalog/images/product-nim-dev.jpg",[184],{"_144":192,"_193":192,"_194":195,"_72":196},"signed images","value","filter",{"_197":196,"_193":192},"system","field",{"_144":235,"_193":235,"_194":236,"_72":78},{"_144":232,"_193":233,"_194":234,"_72":78},{"_144":229,"_193":230,"_194":231,"_72":78},{"_144":226,"_193":227,"_194":228,"_72":78},{"_144":222,"_193":223,"_194":224,"_72":78},{"_144":218,"_193":219,"_194":220,"_72":78},{"_144":215,"_193":215,"_194":216,"_72":78},{"_144":211,"_193":212,"_194":213,"_72":78},{"_144":207,"_193":208,"_194":209,"_72":78},"Triton Inference Server","pltfm_triton_inference_server",{"_197":210,"_193":208},"platform","Simulation and Modeling","uscs_simulation_and_modeling",{"_197":214,"_193":212},"application","PyTorch",{"_197":217,"_193":215},"framework","Physics and Dynamics Simulation","soln_physics_and_dynamics_simulation",{"_197":221,"_193":219},"technology","HPC / Supercomputing","indus_hpc_supercomputing",{"_197":225,"_193":223},"industry","High Performance Computing","uscs_high_performance_computing",{"_197":214,"_193":227},"Graph Neural Networks","uscs_graph_neural_networks",{"_197":214,"_193":230},"Drug Discovery","uscs_drug_discovery",{"_197":214,"_193":233},"ALCHEMI",{"_197":78,"_193":235},{"_144":244,"_193":244,"_194":245,"_72":242},{"_144":239,"_193":240,"_194":241,"_72":242},"NVIDIA NIM","nimmcro_nvidia_nim",{"_197":243,"_193":240},"feature","nvidia_nim","NVIDIA AI Enterprise Supported",{"_197":78,"_193":244},"governingTerms","

GOVERNING DOWNLOAD TERMS: Use of this container is governed by the NVIDIA Software License Agreement and Product-Specific Terms for NVIDIA AI Products.

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As part of our bot management service, this cookie helps manage incoming traffic that matches criteria associated with bots.\nThis is a CloudFoundry cookie","OptanonConsent","nvid.nvidia.com","This cookie is set by the cookie compliance solution from OneTrust. It stores information about the categories of cookies the site uses and whether visitors have given or withdrawn consent for the use of each category. This enables site owners to prevent cookies in each category from being set in the users browser, when consent is not given. The cookie has a normal lifespan of one year, so that returning visitors to the site will have their preferences remembered. It contains no information that can identify the site visitor.","events.nvidia.com","This cookie is associated with the Amazon Web Services Elastic Load Balancing functionality for routing client request on the server.Used to attribute commission to affiliates when you arrive at the website from an affiliate referral link. It is set when you click on one of our links and used to let the advertiser and us know the website from which you came.","sessionid","This is a very generic cookie name that may have different purposes on different sites, but generally it will be some kind of anonymous session identifier.","_csrf","This cookie is used to prevent Cross-Site Request Forgery (CSRF) attacks, ensuring that each request made to the server is from the user's browser and is intentional.","enterprise-support.nvidia.com","Used to apply end-user cookie consent preferences set by our client-side utility.Custom- Short Duration. Unique ID of an Enquiry- used to validate access to case, and load exisiting data.\n","renderCtx","academicgrants.nvidia.com","Used to store site parameters in the session for reuse across requests by a single client for functionality and performance reasons.","ph_phc_yQgAEdJJkVpI24NdSRID2mor1x1leRpDoC9yZ9mfXal_posthog","The PostHog ph_phc_xxx cookie is a session cookie used for identifying and tracking visitors on websites, helping us understand user behavior and website performance.","This cookie is managed by AWS and is used for load balancing.Used to attribute commission to affiliates when you arrive at the website from an affiliate referral link. It is set when you click on one of our links and used to let the advertiser and us know the website from which you came.","This cookie is associated with Akamai and is used to differentiate between traffic from humans and bots.","OptanonAlertBoxClosed","docs.ngc.nvidia.com","This cookie is set by websites using certain versions of the cookie law compliance solution from OneTrust. It is set after visitors have seen a cookie information notice and in some cases only when they actively close the notice down. It enables the website not to show the message more than once to a user. The cookie has a normal lifespan of one year and contains no personal information.","nv_co","__uxq412__ses.88c1","investor.nvidia.com","learn.learn.nvidia.com","This cookie is associated with the Amazon Web Services Elastic Load Balancing functionality for routing client request on the server.","pctrk","Used to count page views by unauthenticated users against license usage.","bm_s","bpazaws52gukakzc__ctrl0_ctl36_uccaptcha","bm_sv","store.nvidia.com","The __cf_bm cookie is a cookie necessary to support Cloudflare Bot Management, currently in private beta. As part of our bot management service, this cookie helps manage incoming traffic that matches criteria associated with bots.\n","This cookie name is used by DataDog to determine if cookies are supported on the website.dd_cookie_test","AMP_TLDTEST_xxxxxxxx","SESSlsd","This cookie is likely to be a session identifier used to maintain user session state across page requests.","mboxEdgeCluster","This cookie name is associated with Adobe Target which is used to communicate the correct edge cluster to at.js so that Target profiles can stay in sync as users navigate across a site.","_biz_pendingA","_rdt_em","This cookie name is associated with Reddit which is used to manage session state and user interactions.","megaNavCollapsed","_abck","The _abck cookie is associated with Akamai's Bot Manager, which is used to prevent fraud and abuse by safeguarding online interactions and detecting irregularities that could suggest malicious activity, such as bot-driven attacks or hacking attempts.","AMP_TEST","This cookie name AMP_TEST is used for internal analytics by the website operator, necessary for the functionality of the website's chat-box function, and to check whether the cookie storage is working properly.","idccsrf","This cookie name is associated with Salesforce which is used to track CrossSiteRequestForgery validation for certain single sign-on (SSO) flows.","_biz_flagsA","This cookie is used to remember users' settings as well as for authentication and analytics.","ApplicationGatewayAffinity","partners.nvidia.com","This cookie is used to maintain a user session by the server in a load balanced environment, to ensure the user has a consistent experience.","AMP_TEST_xxxxxxxx","bm_lso","This cookie name is associated with Akamai which is used to load the site as quickly as possible and to recognize bots.","SSESS###########","This cookie is likely to be a session cookie used to maintain an anonymized user session by the server in a secure environment, often seen in sites built with the Drupal content management system.","nvdeveloper.nvidia.com","__uxq412__id.88c1","QueueITAccepted-SDFrts345E-V3_{eventId}","TEST_AMCV_COOKIE_WRITE","This cookie is used to test whether cookies are enabled in the browser. It is a temporary cookie used to determine if the browser accepts cookies.","session","This cookie is typically used to maintain an anonymized user session by the server.","XSRF-TOKEN","This cookie is written to help with site security in preventing Cross-Site Request Forgery attacks.This cookie helps with site security in preventing Cross-Site Request Forgery attacks.","AWS ELB application load balancer","This cookie is associated with Akamai. It is used to analyse traffic to determine if it is automated traffic generated by bots or a human user.","bpazaws52gukakzc__ctrl0_ctl78_list_ctl09_systemcaptcha","PHPSESSID","PHP session cookie associated with embedded content from this domain.\n","base.manager.learn.nvidia.com","login_session","bm_ss","This cookie is used to help protect websites from automated bot traffic.","AWS ELB application load balancerUsed to attribute commission to affiliates when you arrive at the website from an affiliate referral link. It is set when you click on one of our links and used to let the advertiser and us know the website from which you came.","_devzone_session","This cookie is likely used to maintain a user session on the website by the server. It is common for session identifiers to be used to keep users logged in and track their interaction with the site during a session.","_cs_c","The cookie is used by Content Square to save the user consent to be tracked.","bm_sz","This cookie is used by Akamai to optimize site performance and security. It is typically associated with the delivery of web content and services.","vcalliance.nvidia.com","ASP.NET_SessionId","General purpose platform session cookie, used by sites written with Microsoft .NET based technologies. 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