ALCHEMI Toolkit is a Python framework that uses GPUs to run atomic simulations and train machine-learned models for chemistry and materials science. Researchers and developers use it for molecular dynamics, geometry relaxation, and model training across one or multiple GPUs. Its catalogue add-ons guide coding agents in using the toolkit’s APIs and repository conventions.
Getting it into your agent
One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.
npx agentmods add skills/nvidia/nvalchemi-toolkit/nvalchemi-reportingnpx skills add NVIDIA/nvalchemi-toolkit --skill nvalchemi-reportinggit clone --depth 1 https://github.com/NVIDIA/nvalchemi-toolkitWrote this? Show the measurements
A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.
[](https://agentmods.dev/skills/nvidia/nvalchemi-toolkit/nvalchemi-reporting)<a href="https://agentmods.dev/skills/nvidia/nvalchemi-toolkit/nvalchemi-reporting"><img src="https://agentmods.dev/badge/skills/nvidia/nvalchemi-toolkit/nvalchemi-reporting.svg" alt="Measured on agentmods" height="20"></a>What it costs to keep this loaded
Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.
| Model | Per session | Once invoked |
|---|---|---|
| Fable 5 | $0.00086 | $0.02125 |
| Opus 5 | $0.00043 | $0.01063 |
| Sonnet 5 | $0.00017 | $0.00425 |
| Haiku 4.5 | $0.00009 | $0.00213 |
Grade A, and why
nvalchemi-reporting scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 5d ago.
A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.
Nothing flagged
None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.
How it starts
The opening of the file, as written. The whole thing — 286 lines — stays where its author put it; the contents beside it link to each section on GitHub.
nvalchemi Reporting
Overview
Use reporting for curated workflow summaries and dashboards. Use logging for
direct event records such as per-system dynamics rows. See
docs/userguide/reporting.md, docs/userguide/training.md,
docs/userguide/dynamics.md, and docs/userguide/hooks.md for full details.
from nvalchemi.hooks import (
ReportingOrchestrator,
RichReporter,
TensorBoardReporter,
)
from nvalchemi.dynamics.hooks import LoggingHook
Choose The Layer
Use ReportingOrchestrator when the user wants progress summaries, live Rich
dashboards, TensorBoard scalar snapshots, rank reductions, or one observability
hook that works across training, dynamics, and custom hook-enabled workflows.
ReportingOrchestrator is the hook to register with hooks=[...] or
register_hook(...); RichReporter, TensorBoardReporter, and custom
Reporter objects are sinks owned by that hook and are not registered directly.
Workflow engines enter and close hook context managers automatically during
run(), so user code should not wrap reporting hooks manually in normal cases.
Use nvalchemi.dynamics.hooks.LoggingHook when the user wants a durable
per-graph dynamics event stream. It computes dynamics observables such as
energy, fmax, temperature, status, and graph index, then writes one row per
system to CSV, TensorBoard, or a custom writer.
Do not reuse the dynamics LoggingHook as a training logger. For training,
prefer reporters unless the task explicitly requires a raw training-event log;
then implement a training-specific hook with the same hook protocol.
Training Pattern
Attach the ReportingOrchestrator as a normal training hook. Pick stages by
enum name when the code already serializes hook specs or when avoiding imports
in config files. Use AFTER_OPTIMIZER_STEP for high-frequency loss and
learning-rate progress, and validation stages when summaries should align with
validation output.
from nvalchemi.hooks import ReportingOrchestrator, RichReporter, TensorBoardReporter
from nvalchemi.training import CheckpointHook, TrainingStrategy
reporting = ReportingOrchestrator(
[
TensorBoardReporter("runs/example/tensorboard"),
RichReporter(layout="training", refresh_per_second=2.0),
],
stages={"AFTER_OPTIMIZER_STEP"},
frequency=10,
)
strategy = TrainingStrategy(
models=model,
optimizer_configs=optimizer_config,
loss_fn=loss_fn,
hooks=[
reporting,
CheckpointHook("runs/example/checkpoints", epoch_interval=1),
],
num_epochs=20,
)
strategy.run(train_loader)
What this file has done since we first saw it
Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.
- 5d ago First seen · 286 lines · 86 tokens per session scan A 0e47cedbb114
nvalchemi-reporting is a skill published in the GitHub repository NVIDIA/nvalchemi-toolkit (159 stars, last pushed yesterday), licensed Apache-2.0. It adds 86 tokens to every session and 2,125 once invoked, about $0.0004 per session on Opus 5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.
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