nvidia/nvalchemi-toolkit

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nvalchemi-dynamics-hooks >- How to use and write dynamics hooks — callbacks that observe or modify batch state at specific points during each …

nvidia/nvalchemi-toolkit

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nvalchemi-data-storage How to write, read, compose, and load atomic data using nvalchemi's composable Zarr-backed storage pipeline (Writer, …

nvidia/nvalchemi-toolkit

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nvalchemi-data-structures >- How to use AtomicData and Batch, the core graph-based data structures for representing atomic systems and batching…

nvidia/nvalchemi-toolkit

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nvalchemi-dynamics-api >- How to configure and run dynamics simulations, compose multi-stage pipelines (FusedStage, DistributedPipeline), us…

nvidia/nvalchemi-toolkit

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nvalchemi-dynamics-implementation >- How to implement a dynamics integrator by subclassing BaseDynamics and overriding pre_update() and post_update() m…

nvidia/nvalchemi-toolkit

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nvalchemi-fine-tuning >- How to fine-tune nvalchemi-compatible models with FineTuningStrategy, pretrained checkpoint initialization, module…

nvidia/nvalchemi-toolkit

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nvalchemi-loss-api >- How to use built-in loss functions and implement custom losses using the BaseLossFunction template-method pattern …

nvidia/nvalchemi-toolkit

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nvalchemi-model-wrapping How to wrap an arbitrary MLIP (Machine Learning Interatomic Potential) using the BaseModelMixin interface to standard…

nvidia/nvalchemi-toolkit

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nvalchemi-reporting >- How to add observability to nvalchemi dynamics and training workflows using ReportingOrchestrator, RichReporter, T…

nvidia/nvalchemi-toolkit

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nvalchemi-training-api >- How to configure nvalchemi training workflows with TrainingStrategy, custom training functions, standalone or comp…

nvidia/nvalchemi-toolkit

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nvalchemi-zarr-perf >- Performance tuning for nvalchemi's Zarr-backed Reader, Dataset, and DataLoader pipeline. Use when configuring Atom…

nvidia/nvalchemi-toolkit

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nvalchemi-distributed How to run domain-decomposed (multi-GPU) MLIP simulations with DomainParallel — choose between the halo and graph-par…

nvidia/nvalchemi-toolkit

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