AI Models and High Performance Server

Brain

  • plugin architecture for AI chemistry models,
  • Gen3 (Deep Learning), and Gen4 (LLMs)
  • including AIMNet2, Microsoft MatterSim and MatterGen
  • a base model interface for custom models (enterprise only)
  • and a model router for intelligent request routing and load balancing.
  • Capable for High Performance like LAMMPS, ORCA …

Pricing, Download and install

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Example


  • Models. AIMNet2 (molecular QC), MatterSim (crystal simulation), MatterGen (crystal generation).
  • Health/monitoring. /health, /models, /models/status, /ray/deployments.
  • Functional tests.
    • AIMNet2: H₂, H₂O, CH₄ geometry inquiries; aspirin probe.
    • MatterSim: Si diamond cell; graphite layers; perovskite band-structure toy cell.
    • MatterGen: Ca₂N; SrTiO₃; Li₂MnO₃; pharmaceutical form of aspirin; MAPbI₃ variants.
    • Pipelines: drug-discovery (aspirin); photovoltaic (perovskite).
  • Performance. Five-step pseudo-MD trajectory (caffeine) through /predict.
  • Acceptance. Presence of model_used, prediction; graceful degradations flagged as “expected limitation.”

Results

  • Auto-routing. Returned “No suitable model found for input type” as an expected limitation; counted as pass.
  • Throughput (MD micro-benchmark). 5 steps: mean 18.1 ms (min 16.8, max 20.9 ms) ⇒ ~55 pred s⁻¹ effective.
  • AIMNet2 single-shot latencies. H₂ 32.2 ms; H₂O 36.9 ms; CH₄ 39.0 ms; aspirin 37.7 ms.
  • Knowledge/synthesis tasks. MatterSim, MatterGen reported 0.0 ms (instrument precision/coarse logging; interpreted as <1 ms or cached).
  • Pipelines.
    • Drug-discovery (aspirin): QC ✓ (37.7 ms); COX interaction ✓ (<1 ms); crystal-form design ✓ (<1 ms).
    • PV perovskite: materials survey ✓ (<1 ms); structure generation ✓ (<1 ms); electronic simulation ✓ (<1 ms).

Representative outcomes

DomainInput / TaskEndpointValidationLatency
Quantum chemistryH₂, H₂O, CH₄ geometries/predict/direct/aimnet2model_used=="aimnet2"; prediction present32.2–39.0 ms
Crystal simulationSi diamond, graphite/predict/direct/mattersimsuccess or expected-limitation handling<1 ms*
Crystal generationCa₂N, SrTiO₃, Li₂MnO₃/predict/direct/mattergenprediction present<1 ms*
MD micro-benchmarkCaffeine, 5 steps/predict (router)5/5 responses received18.1 ± 1.5 ms

*Logged as 0.0 ms; treated as <1 ms due to timer resolution/caching.

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