How to wrap an arbitrary MLIP (Machine Learning Interatomic Potential) using the BaseModelMixin interface to standardize inputs, outputs, and embeddings. Use when integrating a model such as MACE or AIMNet2 (e.g. MACEWrapper, loading pretrained checkpoints)…
How to run domain-decomposed (multi-GPU) MLIP simulations with DomainParallel — choose between the halo and graph-partition strategies, author a distribution_spec so a bring-your-own model runs under domain decomposition, and write a custom dynamics…
How to configure and run dynamics simulations, compose multi-stage pipelines (FusedStage, DistributedPipeline), use inflight batching, and manage data sinks. Use when writing any simulation script — molecular dynamics (NVE/NVT), structure relaxation or…
How to distill a large teacher MLIP into a small student with DistillationStrategy — teacher signals and offline dataset labeling, the teacher_* loss targets, the on-policy segment loop (propagator, replay buffer, mixed loader), checkpoints and restart, and…
How to use and write dynamics hooks — callbacks that observe or modify batch state at specific points during each simulation step. Use when a simulation needs neighbor-list rebuilds, convergence checks or early stopping, temperature control, per-step logging…
How to use AtomicData and Batch, the core graph-based data structures for representing atomic systems and batching them for GPU computation. Use when building systems from positions, cells, and atomic numbers, converting from ASE Atoms, batching or unbatching…
How to compute minimum-energy paths (MEPs) and transition-state estimates with nvalchemi.dynamics.mep: building initial paths (interpolation, alignment, IDPP) and running batched nudged elastic band (NEB) with the NEB strategy or by building it manually with…
How to add observability to nvalchemi dynamics and training workflows using ReportingOrchestrator, RichReporter, TensorBoardReporter, scalar extraction, custom reporter callbacks, and dynamics LoggingHook. Use when showing live progress, writing TensorBoard…
How to implement a dynamics integrator by subclassing BaseDynamics and overriding pre_update() and post_update() methods. Use when creating a custom integrator, optimizer, or sampler that the built-in stages do not provide; for configuring existing dynamics,…
How to write, read, compose, and load atomic data using nvalchemi's composable Zarr-backed storage pipeline (Writer, Reader, Dataset, MultiDataset, DataLoader). Use when saving simulation outputs or trajectories to disk, converting structures (e.g. ASE /…
How to use built-in loss functions and implement custom losses using the BaseLossFunction template-method pattern — residual types, per-atom normalization, masking, and graph-balanced reductions. Use when choosing or weighting energy, force, or stress…
How to configure nvalchemi training workflows with TrainingStrategy, custom training functions, standalone or composed losses, loss-weight schedules, optimizer and scheduler configs, validation, hooks, restartable checkpoints, model-agnostic inputs, and…
Performance tuning for nvalchemi's Zarr-backed Reader, Dataset, and DataLoader pipeline. Use when configuring AtomicDataZarrReader, Dataset, DataLoader, ZarrWriteConfig, or nvalchemi-io-test for training/inference throughput, especially shuffled access,…